MMsINC Database Search


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MMsINC code: MMs02658385

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)CNC(=O)C1CC(=O)N(C1)c1ccc(cc1)C

InChI:

InChI=1/C19H19ClN2O2/c1-13-2-8-17(9-3-13)22-12-15(10-18(22)23)19(24)21-11-14-4-6-16(20)7-5-14/h2-9,15H,10-12H2,1H3,(H,21,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1674 kcal/mol

Physical Properties
Molecular Weight: 342.826 g/mol	logS: -4.4169	SlogP: 3.58412	Reactive groups: 0

Topological Properties
Globularity: 0.063502	Sterimol/B1: 2.53886	Sterimol/B2: 3.61912	Sterimol/B3: 4.32077
Sterimol/B4: 5.81287	Sterimol/L: 20.0019

Surface and Volume Properties
Accessible surface: 606.359	Positive charged surface: 330.554	Negative charged surface: 275.805	Volume: 322.75
Hydrophobic surface: 530.479	Hydrophilic surface: 75.88

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.