MMsINC Database Search


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

MMsINC code: MMs03739691

Type: Neutral
Formula: C₂₀H₁₅N

SMILES:

N#C\C(=C\c1c2c(ccc1)cccc2)\c1cc(ccc1)C

InChI:

InChI=1/C20H15N/c1-15-6-4-9-17(12-15)19(14-21)13-18-10-5-8-16-7-2-3-11-20(16)18/h2-13H,1H3/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7178 kcal/mol

Physical Properties
Molecular Weight: 269.347 g/mol	logS: -6.37092	SlogP: 5.2124	Reactive groups: 0

Topological Properties
Globularity: 0.0848161	Sterimol/B1: 2.23673	Sterimol/B2: 4.19264	Sterimol/B3: 5.82945
Sterimol/B4: 5.87678	Sterimol/L: 15.0575

Surface and Volume Properties
Accessible surface: 523.395	Positive charged surface: 272.729	Negative charged surface: 240.598	Volume: 285.625
Hydrophobic surface: 468.589	Hydrophilic surface: 54.806

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.