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MMsINC code: MMs00943667

Type: Neutral
Formula: C₁₇H₂₂ClN₃O₂

SMILES:

Clc1ccc(NC(=O)N(C(C)c2occc2)CCN(C)C)cc1

InChI:

InChI=1/C17H22ClN3O2/c1-13(16-5-4-12-23-16)21(11-10-20(2)3)17(22)19-15-8-6-14(18)7-9-15/h4-9,12-13H,10-11H2,1-3H3,(H,19,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8563 kcal/mol

Physical Properties
Molecular Weight: 335.835 g/mol	logS: -3.80106	SlogP: 4.1852	Reactive groups: 0

Topological Properties
Globularity: 0.20318	Sterimol/B1: 2.03289	Sterimol/B2: 5.13908	Sterimol/B3: 5.57559
Sterimol/B4: 7.2274	Sterimol/L: 15.0387

Surface and Volume Properties
Accessible surface: 602.944	Positive charged surface: 369.573	Negative charged surface: 233.371	Volume: 324
Hydrophobic surface: 571.727	Hydrophilic surface: 31.217

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00943668
CHEMDIV-ZINC04712650