MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00403299

Type: Neutral
Formula: C₁₇H₂₂ClN₃O₂

SMILES:

Clc1cc(ccc1)C(=O)NC1CCN(CC1)CC(=O)NC1CC1

InChI:

InChI=1/C17H22ClN3O2/c18-13-3-1-2-12(10-13)17(23)20-15-6-8-21(9-7-15)11-16(22)19-14-4-5-14/h1-3,10,14-15H,4-9,11H2,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4059 kcal/mol

Physical Properties
Molecular Weight: 335.835 g/mol	logS: -3.44052	SlogP: 1.8128	Reactive groups: 0

Topological Properties
Globularity: 0.051714	Sterimol/B1: 2.61934	Sterimol/B2: 3.09913	Sterimol/B3: 5.64046
Sterimol/B4: 5.81539	Sterimol/L: 19.1819

Surface and Volume Properties
Accessible surface: 615.458	Positive charged surface: 381.906	Negative charged surface: 233.552	Volume: 321.75
Hydrophobic surface: 493.645	Hydrophilic surface: 121.813

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00403300
ASINEX-ZINC04910023