MMsINC Database Search


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

MMsINC code: MMs02614425

Type: Neutral
Formula: C₁₈H₁₆N₄

SMILES:

n1c(cc(nc1-c1ccccc1)NCC=C)-c1cccnc1

InChI:

InChI=1/C18H16N4/c1-2-10-20-17-12-16(15-9-6-11-19-13-15)21-18(22-17)14-7-4-3-5-8-14/h2-9,11-13H,1,10H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4268 kcal/mol

Physical Properties
Molecular Weight: 288.354 g/mol	logS: -4.71439	SlogP: 3.8035	Reactive groups: 0

Topological Properties
Globularity: 0.0139059	Sterimol/B1: 2.26568	Sterimol/B2: 2.93155	Sterimol/B3: 3.19369
Sterimol/B4: 10.5881	Sterimol/L: 15.2437

Surface and Volume Properties
Accessible surface: 557.143	Positive charged surface: 334.781	Negative charged surface: 211.466	Volume: 292.125
Hydrophobic surface: 424.572	Hydrophilic surface: 132.571

Pharmacophoric Properties
Hydrogen bond donors: 1	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.