MMsINC Database Search


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MMsINC code: MMs00651140

Type: Neutral
Formula: C₂₄H₂₄ClNO₂

SMILES:

Clc1cc(C)c(OCC(=O)NCCC(c2ccccc2)c2ccccc2)cc1

InChI:

InChI=1/C24H24ClNO2/c1-18-16-21(25)12-13-23(18)28-17-24(27)26-15-14-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,16,22H,14-15,17H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.378 kcal/mol

Physical Properties
Molecular Weight: 393.914 g/mol	logS: -6.17619	SlogP: 5.36562	Reactive groups: 0

Topological Properties
Globularity: 0.0618127	Sterimol/B1: 2.95363	Sterimol/B2: 4.20172	Sterimol/B3: 5.71392
Sterimol/B4: 6.58125	Sterimol/L: 20.3074

Surface and Volume Properties
Accessible surface: 710.107	Positive charged surface: 392.753	Negative charged surface: 317.353	Volume: 389
Hydrophobic surface: 654.896	Hydrophilic surface: 55.211

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

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

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Ions/Tautomers related molecules: no related molecules available.