MMsINC Database Search


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MMsINC code: MMs00502102

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂

SMILES:

Clc1ccccc1NC(=O)C1CC(=O)N(C1)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H19ClN2O2/c1-12-7-8-15(9-13(12)2)22-11-14(10-18(22)23)19(24)21-17-6-4-3-5-16(17)20/h3-9,14H,10-11H2,1-2H3,(H,21,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.654 kcal/mol

Physical Properties
Molecular Weight: 342.826 g/mol	logS: -4.94678	SlogP: 3.94844	Reactive groups: 0

Topological Properties
Globularity: 0.0201276	Sterimol/B1: 2.68218	Sterimol/B2: 3.00417	Sterimol/B3: 3.62092
Sterimol/B4: 6.03159	Sterimol/L: 18.2412

Surface and Volume Properties
Accessible surface: 596.061	Positive charged surface: 324.586	Negative charged surface: 271.475	Volume: 320.5
Hydrophobic surface: 530.828	Hydrophilic surface: 65.233

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.