MMsINC Database Search


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MMsINC code: MMs00268932

Type: Neutral
Formula: C₂₂H₂₀ClNO₂

SMILES:

Clc1ccccc1OCCNC(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H20ClNO2/c23-19-13-7-8-14-20(19)26-16-15-24-22(25)21(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,21H,15-16H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.704 kcal/mol

Physical Properties
Molecular Weight: 365.86 g/mol	logS: -5.81395	SlogP: 4.6671	Reactive groups: 0

Topological Properties
Globularity: 0.126662	Sterimol/B1: 2.56173	Sterimol/B2: 4.21837	Sterimol/B3: 4.28451
Sterimol/B4: 8.13736	Sterimol/L: 17.8392

Surface and Volume Properties
Accessible surface: 656.295	Positive charged surface: 355.918	Negative charged surface: 300.377	Volume: 355.125
Hydrophobic surface: 628.239	Hydrophilic surface: 28.056

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.