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CHEMBRIDGE-ZINC04819641

MMsINC code: MMs00791651

Type: Neutral
Formula: C₂₃H₂₆N₂O₄

SMILES:

O(C)c1cc(ccc1)C1N(CCCN(C)C)C(=O)C(O)=C1C(=O)c1ccccc1

InChI:

InChI=1/C23H26N2O4/c1-24(2)13-8-14-25-20(17-11-7-12-18(15-17)29-3)19(22(27)23(25)28)21(26)16-9-5-4-6-10-16/h4-7,9-12,15,20,27H,8,13-14H2,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9528 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 394.471 g/mol	logS: -4.01264	SlogP: 3.3207	Reactive groups: 1

Topological Properties
Globularity: 0.131709	Sterimol/B1: 3.57352	Sterimol/B2: 4.70568	Sterimol/B3: 5.07062
Sterimol/B4: 8.33458	Sterimol/L: 17.0699

Surface and Volume Properties
Accessible surface: 664.429	Positive charged surface: 473.364	Negative charged surface: 191.065	Volume: 388.125
Hydrophobic surface: 544.088	Hydrophilic surface: 120.341

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00791656 CHEMBRIDGE-ZINC04819641	MMs00791653 CHEMBRIDGE-ZINC04819641	MMs00791654 CHEMBRIDGE-ZINC04819641
MMs00791655 CHEMBRIDGE-ZINC04819641	MMs00791657 CHEMBRIDGE-ZINC04819641	MMs00791652 CHEMBRIDGE-ZINC04819641
MMs00791658 CHEMBRIDGE-ZINC04819641