MMsINC Database Search


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MMsINC code: MMs02716191

Type: Neutral
Formula: C₂₁H₁₉ClN₂O

SMILES:

Clc1ccc(NC(=O)NC(Cc2ccccc2)c2ccccc2)cc1

InChI:

InChI=1/C21H19ClN2O/c22-18-11-13-19(14-12-18)23-21(25)24-20(17-9-5-2-6-10-17)15-16-7-3-1-4-8-16/h1-14,20H,15H2,(H2,23,24,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2854 kcal/mol

Physical Properties
Molecular Weight: 350.849 g/mol	logS: -5.75975	SlogP: 5.54097	Reactive groups: 0

Topological Properties
Globularity: 0.179588	Sterimol/B1: 2.55603	Sterimol/B2: 3.8062	Sterimol/B3: 3.96269
Sterimol/B4: 11.5832	Sterimol/L: 14.9613

Surface and Volume Properties
Accessible surface: 630.863	Positive charged surface: 317.103	Negative charged surface: 313.76	Volume: 342.125
Hydrophobic surface: 593.614	Hydrophilic surface: 37.249

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.