MMsINC Database Search


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

MMsINC code: MMs03153880

Type: Neutral
Formula: C₁₈H₁₈ClN₃O

SMILES:

Clc1ccc(cc1)-c1n(C)c(nc1)NCc1ccccc1OC

InChI:

InChI=1/C18H18ClN3O/c1-22-16(13-7-9-15(19)10-8-13)12-21-18(22)20-11-14-5-3-4-6-17(14)23-2/h3-10,12H,11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9442 kcal/mol

Physical Properties
Molecular Weight: 327.815 g/mol	logS: -5.22906	SlogP: 4.9868	Reactive groups: 0

Topological Properties
Globularity: 0.0750442	Sterimol/B1: 2.19923	Sterimol/B2: 3.62894	Sterimol/B3: 5.02038
Sterimol/B4: 5.08483	Sterimol/L: 18.5217

Surface and Volume Properties
Accessible surface: 584.984	Positive charged surface: 370.74	Negative charged surface: 214.244	Volume: 317
Hydrophobic surface: 545.575	Hydrophilic surface: 39.409

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.