MMsINC Database Search


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

MMsINC code: MMs02860686

Type: Neutral
Formula: C₁₈H₁₇N₃

SMILES:

n1c(nc(nc1-c1ccc(cc1)C)C)-c1ccc(cc1)C

InChI:

InChI=1/C18H17N3/c1-12-4-8-15(9-5-12)17-19-14(3)20-18(21-17)16-10-6-13(2)7-11-16/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8131 kcal/mol

Physical Properties
Molecular Weight: 275.355 g/mol	logS: -6.76165	SlogP: 4.13086	Reactive groups: 0

Topological Properties
Globularity: 0.00756324	Sterimol/B1: 2.51192	Sterimol/B2: 2.51219	Sterimol/B3: 2.51585
Sterimol/B4: 8.33307	Sterimol/L: 16.7743

Surface and Volume Properties
Accessible surface: 551.889	Positive charged surface: 315.954	Negative charged surface: 225.314	Volume: 288.375
Hydrophobic surface: 511.356	Hydrophilic surface: 40.533

Pharmacophoric Properties
Hydrogen bond donors: 0	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.