MMsINC Database Search


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

MMsINC code: MMs02610181

Type: Neutral
Formula: C₁₈H₁₇N₃

SMILES:

n1cc(cnc1NC(C)c1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H17N3/c1-14(15-8-4-2-5-9-15)21-18-19-12-17(13-20-18)16-10-6-3-7-11-16/h2-14H,1H3,(H,19,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7806 kcal/mol

Physical Properties
Molecular Weight: 275.355 g/mol	logS: -5.20743	SlogP: 4.4122	Reactive groups: 0

Topological Properties
Globularity: 0.0413649	Sterimol/B1: 2.11712	Sterimol/B2: 2.72954	Sterimol/B3: 4.92615
Sterimol/B4: 5.27147	Sterimol/L: 18.0555

Surface and Volume Properties
Accessible surface: 542.399	Positive charged surface: 320.995	Negative charged surface: 208.693	Volume: 284.875
Hydrophobic surface: 483.599	Hydrophilic surface: 58.8

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.