MMsINC Database Search


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

MMsINC code: MMs00609071

Type: Neutral
Formula: C₂₃H₁₅N₃

SMILES:

n1c2c3c(nccc3)ccc2nc(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H15N3/c1-3-8-16(9-4-1)21-22(17-10-5-2-6-11-17)26-23-18-12-7-15-24-19(18)13-14-20(23)25-21/h1-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.045 kcal/mol

Physical Properties
Molecular Weight: 333.394 g/mol	logS: -6.06298	SlogP: 5.512	Reactive groups: 0

Topological Properties
Globularity: 0.0414183	Sterimol/B1: 2.82166	Sterimol/B2: 3.0662	Sterimol/B3: 3.48904
Sterimol/B4: 8.03275	Sterimol/L: 15.8609

Surface and Volume Properties
Accessible surface: 572.348	Positive charged surface: 334.849	Negative charged surface: 227.021	Volume: 326.875
Hydrophobic surface: 515.778	Hydrophilic surface: 56.57

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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.