MMsINC Database Search


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

MMsINC code: MMs00331523

Type: Neutral
Formula: C₁₈H₁₇ClN₂O

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1C1OCCC1)cccc2

InChI:

InChI=1/C18H17ClN2O/c19-14-9-7-13(8-10-14)12-21-16-5-2-1-4-15(16)20-18(21)17-6-3-11-22-17/h1-2,4-5,7-10,17H,3,6,11-12H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3427 kcal/mol

Physical Properties
Molecular Weight: 312.8 g/mol	logS: -4.70118	SlogP: 4.9514	Reactive groups: 0

Topological Properties
Globularity: 0.14047	Sterimol/B1: 2.31822	Sterimol/B2: 3.01611	Sterimol/B3: 4.49625
Sterimol/B4: 11.0209	Sterimol/L: 12.493

Surface and Volume Properties
Accessible surface: 545.413	Positive charged surface: 301.245	Negative charged surface: 244.168	Volume: 300.75
Hydrophobic surface: 503.919	Hydrophilic surface: 41.494

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.