MMsINC Database Search


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

MMsINC code: MMs00321984

Type: Neutral
Formula: C₁₇H₁₈N₄+2

SMILES:

[nH+]1c2c([nH]c1CCCc1[nH+]c3c([nH]1)cccc3)cccc2

InChI:

InChI=1/C17H16N4/c1-2-7-13-12(6-1)18-16(19-13)10-5-11-17-20-14-8-3-4-9-15(14)21-17/h1-4,6-9H,5,10-11H2,(H,18,19)(H,20,21)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.985 kcal/mol

Physical Properties
Molecular Weight: 278.359 g/mol	logS: -3.90531	SlogP: 2.45264	Reactive groups: 0

Topological Properties
Globularity: 0.0565316	Sterimol/B1: 3.01091	Sterimol/B2: 3.1478	Sterimol/B3: 3.99042
Sterimol/B4: 4.7949	Sterimol/L: 18.2695

Surface and Volume Properties
Accessible surface: 558.461	Positive charged surface: 384.28	Negative charged surface: 174.182	Volume: 281.125
Hydrophobic surface: 418.379	Hydrophilic surface: 140.082

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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

MMs00321985
ASINEX-ZINC04256850