MMsINC Database Search


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

MMsINC code: MMs00656216

Type: Neutral
Formula: C₁₇H₁₈ClN₃

SMILES:

Clc1ccccc1CNc1cc2ncn(c2cc1)CCC

InChI:

InChI=1/C17H18ClN3/c1-2-9-21-12-20-16-10-14(7-8-17(16)21)19-11-13-5-3-4-6-15(13)18/h3-8,10,12,19H,2,9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0067 kcal/mol

Physical Properties
Molecular Weight: 299.805 g/mol	logS: -4.52622	SlogP: 5.2446	Reactive groups: 0

Topological Properties
Globularity: 0.0401273	Sterimol/B1: 2.20793	Sterimol/B2: 3.30187	Sterimol/B3: 4.24756
Sterimol/B4: 6.05802	Sterimol/L: 18.0075

Surface and Volume Properties
Accessible surface: 550.911	Positive charged surface: 329.9	Negative charged surface: 221.011	Volume: 294.875
Hydrophobic surface: 483.196	Hydrophilic surface: 67.715

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.