MMsINC Database Search


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MMsINC code: MMs01071980

Type: Neutral
Formula: C₁₉H₁₉ClN₂O

SMILES:

Clc1ccc(cc1)CCNC(=O)c1cc2c([nH]c(C)c2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9106 kcal/mol

Physical Properties
Molecular Weight: 326.827 g/mol	logS: -4.85843	SlogP: 4.41061	Reactive groups: 0

Topological Properties
Globularity: 0.0284427	Sterimol/B1: 2.04721	Sterimol/B2: 3.61431	Sterimol/B3: 3.62435
Sterimol/B4: 6.82363	Sterimol/L: 20.4709

Surface and Volume Properties
Accessible surface: 606.234	Positive charged surface: 324.246	Negative charged surface: 276.182	Volume: 318.25
Hydrophobic surface: 533.404	Hydrophilic surface: 72.83

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.