MMsINC Database Search


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MMsINC code: MMs01060166

Type: Neutral
Formula: C₁₉H₁₉ClN₂O

SMILES:

Clc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)NC)c(C)c1C

InChI:

InChI=1/C19H19ClN2O/c1-12-13(2)22(11-14-4-7-16(20)8-5-14)18-9-6-15(10-17(12)18)19(23)21-3/h4-10H,11H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1303 kcal/mol

Physical Properties
Molecular Weight: 326.827 g/mol	logS: -4.69097	SlogP: 4.58584	Reactive groups: 0

Topological Properties
Globularity: 0.0845142	Sterimol/B1: 2.236	Sterimol/B2: 3.66602	Sterimol/B3: 4.6553
Sterimol/B4: 9.44988	Sterimol/L: 15.4196

Surface and Volume Properties
Accessible surface: 572.264	Positive charged surface: 322.545	Negative charged surface: 243.914	Volume: 319.125
Hydrophobic surface: 506.855	Hydrophilic surface: 65.409

Pharmacophoric Properties
Hydrogen bond donors: 1	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.