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MMsINC code: MMs00367132

Type: Neutral
Formula: C₁₇H₂₂ClN₃O₃

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)NCCN2CCOCC2)cc1

InChI:

InChI=1/C17H22ClN3O3/c18-14-1-3-15(4-2-14)21-12-13(11-16(21)22)17(23)19-5-6-20-7-9-24-10-8-20/h1-4,13H,5-12H2,(H,19,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8186 kcal/mol

Physical Properties
Molecular Weight: 351.834 g/mol	logS: -2.36445	SlogP: 1.1413	Reactive groups: 0

Topological Properties
Globularity: 0.0343142	Sterimol/B1: 3.18883	Sterimol/B2: 3.36675	Sterimol/B3: 3.80125
Sterimol/B4: 4.97592	Sterimol/L: 20.9741

Surface and Volume Properties
Accessible surface: 611.647	Positive charged surface: 411.867	Negative charged surface: 199.78	Volume: 324.625
Hydrophobic surface: 522.016	Hydrophilic surface: 89.631

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00367133
ASINEX-ZINC04731808