MMsINC Database Search


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MMsINC code: MMs00340345

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₂

SMILES:

Clc1ccccc1NC(=O)Cn1cc(c2c1cccc2)C(=O)C(C)C

InChI:

InChI=1/C20H19ClN2O2/c1-13(2)20(25)15-11-23(18-10-6-3-7-14(15)18)12-19(24)22-17-9-5-4-8-16(17)21/h3-11,13H,12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6141 kcal/mol

Physical Properties
Molecular Weight: 354.837 g/mol	logS: -5.01532	SlogP: 5.0385	Reactive groups: 0

Topological Properties
Globularity: 0.11171	Sterimol/B1: 2.52207	Sterimol/B2: 2.97469	Sterimol/B3: 5.35927
Sterimol/B4: 8.8216	Sterimol/L: 16.2801

Surface and Volume Properties
Accessible surface: 621.321	Positive charged surface: 330.354	Negative charged surface: 284.72	Volume: 338.625
Hydrophobic surface: 523.5	Hydrophilic surface: 97.821

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.