MMsINC Database Search


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MMsINC code: MMs00607213

Type: Neutral
Formula: C₂₀H₁₇ClN₂O

SMILES:

Clc1ccc(nc1)NC(=O)C(C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H17ClN2O/c1-20(15-8-4-2-5-9-15,16-10-6-3-7-11-16)19(24)23-18-13-12-17(21)14-22-18/h2-14H,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.071 kcal/mol

Physical Properties
Molecular Weight: 336.822 g/mol	logS: -5.04798	SlogP: 4.6797	Reactive groups: 0

Topological Properties
Globularity: 0.173223	Sterimol/B1: 1.969	Sterimol/B2: 5.92967	Sterimol/B3: 6.21922
Sterimol/B4: 6.48925	Sterimol/L: 15.2079

Surface and Volume Properties
Accessible surface: 574.295	Positive charged surface: 299.191	Negative charged surface: 275.104	Volume: 322.125
Hydrophobic surface: 519.07	Hydrophilic surface: 55.225

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.