MMsINC Database Search


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MMsINC code: MMs00497365

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂

SMILES:

Clc1cc(NC(=O)CCC(=O)NCc2ccccc2)c(cc1)C

InChI:

InChI=1/C18H19ClN2O2/c1-13-7-8-15(19)11-16(13)21-18(23)10-9-17(22)20-12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9508 kcal/mol

Physical Properties
Molecular Weight: 330.815 g/mol	logS: -4.18604	SlogP: 3.94992	Reactive groups: 0

Topological Properties
Globularity: 0.0302801	Sterimol/B1: 1.969	Sterimol/B2: 3.67989	Sterimol/B3: 3.7941
Sterimol/B4: 8.03229	Sterimol/L: 19.1316

Surface and Volume Properties
Accessible surface: 617.296	Positive charged surface: 348.481	Negative charged surface: 268.816	Volume: 315.625
Hydrophobic surface: 532.902	Hydrophilic surface: 84.394

Pharmacophoric Properties
Hydrogen bond donors: 2	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.