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CHEMBRIDGE-ZINC04813195

MMsINC code: MMs00789975

Type: Neutral
Formula: C₂₄H₂₈N₂O₄

SMILES:

O(CC)c1ccc(cc1)C1N(CCCN(C)C)C(=O)C(=O)C1C(=O)c1ccccc1

InChI:

InChI=1/C24H28N2O4/c1-4-30-19-13-11-17(12-14-19)21-20(22(27)18-9-6-5-7-10-18)23(28)24(29)26(21)16-8-15-25(2)3/h5-7,9-14,20-21H,4,8,15-16H2,1-3H3/t20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.343 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 408.498 g/mol	logS: -4.23819	SlogP: 3.084	Reactive groups: 0

Topological Properties
Globularity: 0.13036	Sterimol/B1: 2.17767	Sterimol/B2: 3.8424	Sterimol/B3: 5.46705
Sterimol/B4: 13.9176	Sterimol/L: 17.2844

Surface and Volume Properties
Accessible surface: 727.562	Positive charged surface: 481.307	Negative charged surface: 246.255	Volume: 408.75
Hydrophobic surface: 598.968	Hydrophilic surface: 128.594

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

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

MMs00789976 CHEMBRIDGE-ZINC04813195	MMs00789982 CHEMBRIDGE-ZINC04813195	MMs00789978 CHEMBRIDGE-ZINC04813195
MMs00789979 CHEMBRIDGE-ZINC04813195	MMs00789977 CHEMBRIDGE-ZINC04813195	MMs00789980 CHEMBRIDGE-ZINC04813195
MMs00789981 CHEMBRIDGE-ZINC04813195