MMsINC Database Search


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

MMsINC code: MMs01750461

Type: Neutral
Formula: C₁₈H₁₈N₄

SMILES:

n1c(nc2c(CCC2)c1-n1nc(cc1C)C)-c1ccccc1

InChI:

InChI=1/C18H18N4/c1-12-11-13(2)22(21-12)18-15-9-6-10-16(15)19-17(20-18)14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5633 kcal/mol

Physical Properties
Molecular Weight: 290.37 g/mol	logS: -4.63894	SlogP: 3.43478	Reactive groups: 0

Topological Properties
Globularity: 0.018857	Sterimol/B1: 2.58719	Sterimol/B2: 2.89958	Sterimol/B3: 3.82497
Sterimol/B4: 7.52391	Sterimol/L: 15.3337

Surface and Volume Properties
Accessible surface: 543.729	Positive charged surface: 348.822	Negative charged surface: 189.372	Volume: 292.75
Hydrophobic surface: 506.326	Hydrophilic surface: 37.403

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.