MMsINC Database Search


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MMsINC code: MMs02977857

Type: Neutral
Formula: C₂₃H₂₂ClNO₂

SMILES:

Clc1cc(C)c(OCCNC(=O)C(c2ccccc2)c2ccccc2)cc1

InChI:

InChI=1/C23H22ClNO2/c1-17-16-20(24)12-13-21(17)27-15-14-25-23(26)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,16,22H,14-15H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.711 kcal/mol

Physical Properties
Molecular Weight: 379.887 g/mol	logS: -5.97442	SlogP: 4.97552	Reactive groups: 0

Topological Properties
Globularity: 0.0902435	Sterimol/B1: 2.8379	Sterimol/B2: 4.39236	Sterimol/B3: 5.22815
Sterimol/B4: 6.5377	Sterimol/L: 19.1511

Surface and Volume Properties
Accessible surface: 642.251	Positive charged surface: 362.131	Negative charged surface: 280.12	Volume: 369.375
Hydrophobic surface: 612.244	Hydrophilic surface: 30.007

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.