MMsINC Database Search


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

MMsINC code: MMs02613413

Type: Neutral
Formula: C₁₈H₁₇ClN₄O₂

SMILES:

Clc1ccc(cc1)CNC(=O)c1ccc(nc1)-c1cn(nc1)CCO

InChI:

InChI=1/C18H17ClN4O2/c19-16-4-1-13(2-5-16)9-21-18(25)14-3-6-17(20-10-14)15-11-22-23(12-15)7-8-24/h1-6,10-12,24H,7-9H2,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4027 kcal/mol

Physical Properties
Molecular Weight: 356.813 g/mol	logS: -3.29775	SlogP: 3.0536	Reactive groups: 0

Topological Properties
Globularity: 0.0313871	Sterimol/B1: 2.5623	Sterimol/B2: 4.82603	Sterimol/B3: 5.43711
Sterimol/B4: 5.69161	Sterimol/L: 19.8085

Surface and Volume Properties
Accessible surface: 636.655	Positive charged surface: 381.882	Negative charged surface: 254.774	Volume: 327
Hydrophobic surface: 488.595	Hydrophilic surface: 148.06

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.