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MMsINC code: MMs00943541

Type: Neutral
Formula: C₁₇H₂₂ClN₃O₂

SMILES:

Clc1ccccc1CN1C(CCC1=O)C(=O)N1CCN(CC1)C

InChI:

InChI=1/C17H22ClN3O2/c1-19-8-10-20(11-9-19)17(23)15-6-7-16(22)21(15)12-13-4-2-3-5-14(13)18/h2-5,15H,6-12H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3256 kcal/mol

Physical Properties
Molecular Weight: 335.835 g/mol	logS: -2.50515	SlogP: 1.8714	Reactive groups: 0

Topological Properties
Globularity: 0.111826	Sterimol/B1: 3.30576	Sterimol/B2: 3.72449	Sterimol/B3: 3.77575
Sterimol/B4: 6.77858	Sterimol/L: 15.967

Surface and Volume Properties
Accessible surface: 547.552	Positive charged surface: 380.521	Negative charged surface: 167.031	Volume: 315.375
Hydrophobic surface: 487.571	Hydrophilic surface: 59.981

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00943542
CHEMDIV-ZINC04712516