MMsINC Database Search


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MMsINC code: MMs01801774

Type: Neutral
Formula: C₁₉H₁₉ClN₂O

SMILES:

Clc1cc2c([nH]cc2CCNC(=O)c2cc(cc(c2)C)C)cc1

InChI:

InChI=1/C19H19ClN2O/c1-12-7-13(2)9-15(8-12)19(23)21-6-5-14-11-22-18-4-3-16(20)10-17(14)18/h3-4,7-11,22H,5-6H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0401 kcal/mol

Physical Properties
Molecular Weight: 326.827 g/mol	logS: -5.33241	SlogP: 4.41061	Reactive groups: 0

Topological Properties
Globularity: 0.0771007	Sterimol/B1: 2.17495	Sterimol/B2: 4.51719	Sterimol/B3: 5.25609
Sterimol/B4: 6.67831	Sterimol/L: 17.5645

Surface and Volume Properties
Accessible surface: 608.686	Positive charged surface: 329.317	Negative charged surface: 275.003	Volume: 319.625
Hydrophobic surface: 517.891	Hydrophilic surface: 90.795

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.