MMsINC Database Search


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MMsINC code: MMs00390333

Type: Neutral
Formula: C₂₃H₂₆N₂O₄

SMILES:

O(C)c1cc(C)c(cc1)C(=O)C=1C(N(CCN(C)C)C(=O)C=1O)c1ccccc1

InChI:

InChI=1/C23H26N2O4/c1-15-14-17(29-4)10-11-18(15)21(26)19-20(16-8-6-5-7-9-16)25(13-12-24(2)3)23(28)22(19)27/h5-11,14,20,27H,12-13H2,1-4H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.034 kcal/mol

Physical Properties
Molecular Weight: 394.471 g/mol	logS: -4.28479	SlogP: 3.23902	Reactive groups: 1

Topological Properties
Globularity: 0.25033	Sterimol/B1: 2.25212	Sterimol/B2: 4.19533	Sterimol/B3: 6.12495
Sterimol/B4: 8.97778	Sterimol/L: 16.0875

Surface and Volume Properties
Accessible surface: 639.025	Positive charged surface: 453.787	Negative charged surface: 185.239	Volume: 389.75
Hydrophobic surface: 520.562	Hydrophilic surface: 118.463

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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