MMsINC Database Search


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MMsINC code: MMs01592716

Type: Neutral
Formula: C₂₂H₂₁ClN₂O

SMILES:

Clc1ccccc1CNC(=O)CNC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H21ClN2O/c23-20-14-8-7-13-19(20)15-24-21(26)16-25-22(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,22,25H,15-16H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7679 kcal/mol

Physical Properties
Molecular Weight: 364.876 g/mol	logS: -5.56804	SlogP: 4.6973	Reactive groups: 0

Topological Properties
Globularity: 0.0770418	Sterimol/B1: 2.1174	Sterimol/B2: 3.67033	Sterimol/B3: 4.03643
Sterimol/B4: 9.05429	Sterimol/L: 17.7994

Surface and Volume Properties
Accessible surface: 656.616	Positive charged surface: 350.201	Negative charged surface: 306.415	Volume: 359.125
Hydrophobic surface: 599.433	Hydrophilic surface: 57.183

Pharmacophoric Properties
Hydrogen bond donors: 2	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.