MMsINC Database Search


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

MMsINC code: MMs02758642

Type: Neutral
Formula: C₂₄H₁₃N₂+

SMILES:

[n+]12c(c3c(cccc3)cc1)cc-1c(-c3c4c-1cccc4ccc3)c2C#N

InChI:

InChI=1/C24H13N2/c25-14-22-24-19-10-4-7-16-6-3-9-18(23(16)19)20(24)13-21-17-8-2-1-5-15(17)11-12-26(21)22/h1-13H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.04 kcal/mol

Physical Properties
Molecular Weight: 329.382 g/mol	logS: -8.89693	SlogP: 5.25078	Reactive groups: 0

Topological Properties
Globularity: 1.73038e-05	Sterimol/B1: 2.11669	Sterimol/B2: 2.11755	Sterimol/B3: 4.2441
Sterimol/B4: 7.36419	Sterimol/L: 16.0278

Surface and Volume Properties
Accessible surface: 545.811	Positive charged surface: 253.177	Negative charged surface: 247.276	Volume: 324
Hydrophobic surface: 460.975	Hydrophilic surface: 84.836

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.