MMsINC Database Search


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

MMsINC code: MMs00919596

Type: Neutral
Formula: C₁₇H₁₈ClN₃

SMILES:

Clc1ccccc1CNc1cc2ncn(c2cc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5338 kcal/mol

Physical Properties
Molecular Weight: 299.805 g/mol	logS: -4.65166	SlogP: 5.2446	Reactive groups: 0

Topological Properties
Globularity: 0.0523866	Sterimol/B1: 2.36585	Sterimol/B2: 2.3797	Sterimol/B3: 4.80692
Sterimol/B4: 4.85913	Sterimol/L: 17.2251

Surface and Volume Properties
Accessible surface: 553.737	Positive charged surface: 313.498	Negative charged surface: 240.239	Volume: 296.125
Hydrophobic surface: 468.002	Hydrophilic surface: 85.735

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.