MMsINC Database Search


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

MMsINC code: MMs01718704

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₂

SMILES:

Clc1ccc(cc1)CNC(=O)CCc1onc(n1)-c1ccccc1

InChI:

InChI=1/C18H16ClN3O2/c19-15-8-6-13(7-9-15)12-20-16(23)10-11-17-21-18(22-24-17)14-4-2-1-3-5-14/h1-9H,10-12H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9024 kcal/mol

Physical Properties
Molecular Weight: 341.798 g/mol	logS: -5.77544	SlogP: 3.90537	Reactive groups: 0

Topological Properties
Globularity: 0.0470103	Sterimol/B1: 3.05492	Sterimol/B2: 3.58171	Sterimol/B3: 3.69514
Sterimol/B4: 5.96272	Sterimol/L: 20.2381

Surface and Volume Properties
Accessible surface: 630.196	Positive charged surface: 329.197	Negative charged surface: 300.999	Volume: 315.875
Hydrophobic surface: 529.331	Hydrophilic surface: 100.865

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.