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MMsINC code: MMs00498056

Type: Neutral
Formula: C₁₉H₂₂ClN₃O

SMILES:

Clc1cc(NC(=O)CN2CCN(CC2)c2ccccc2C)ccc1

InChI:

InChI=1/C19H22ClN3O/c1-15-5-2-3-8-18(15)23-11-9-22(10-12-23)14-19(24)21-17-7-4-6-16(20)13-17/h2-8,13H,9-12,14H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.481 kcal/mol

Physical Properties
Molecular Weight: 343.858 g/mol	logS: -4.25021	SlogP: 3.40912	Reactive groups: 0

Topological Properties
Globularity: 0.0610454	Sterimol/B1: 2.34952	Sterimol/B2: 2.35905	Sterimol/B3: 5.37847
Sterimol/B4: 7.22115	Sterimol/L: 17.9212

Surface and Volume Properties
Accessible surface: 607.738	Positive charged surface: 374.485	Negative charged surface: 233.253	Volume: 333.875
Hydrophobic surface: 560.109	Hydrophilic surface: 47.629

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00498057
CHEMBLOCK-ZINC00104845