MMsINC Database Search


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MMsINC code: MMs00856156

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1ccccc1C(C)C

InChI:

InChI=1/C20H19ClN2O2/c1-12(2)14-8-5-7-11-17(14)22-20(24)18-13(3)25-23-19(18)15-9-4-6-10-16(15)21/h4-12H,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2007 kcal/mol

Physical Properties
Molecular Weight: 354.837 g/mol	logS: -6.63499	SlogP: 5.67912	Reactive groups: 0

Topological Properties
Globularity: 0.277425	Sterimol/B1: 2.21116	Sterimol/B2: 3.71729	Sterimol/B3: 5.35708
Sterimol/B4: 10.0482	Sterimol/L: 12.6255

Surface and Volume Properties
Accessible surface: 578.135	Positive charged surface: 294.614	Negative charged surface: 283.521	Volume: 336.625
Hydrophobic surface: 501.232	Hydrophilic surface: 76.903

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.