MMsINC Database Search


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MMsINC code: MMs02153654

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NC1Cc2c(C1)cccc2

InChI:

InChI=1/C20H17ClN2O2/c1-12-18(19(23-25-12)16-8-4-5-9-17(16)21)20(24)22-15-10-13-6-2-3-7-14(13)11-15/h2-9,15H,10-11H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3355 kcal/mol

Physical Properties
Molecular Weight: 352.821 g/mol	logS: -5.63346	SlogP: 4.20056	Reactive groups: 0

Topological Properties
Globularity: 0.0956001	Sterimol/B1: 2.10044	Sterimol/B2: 3.45636	Sterimol/B3: 4.94964
Sterimol/B4: 10.3763	Sterimol/L: 14.7218

Surface and Volume Properties
Accessible surface: 594.405	Positive charged surface: 302.126	Negative charged surface: 292.279	Volume: 328
Hydrophobic surface: 544.01	Hydrophilic surface: 50.395

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.