MMsINC Database Search


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MMsINC code: MMs03922149

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)=96.2897 kcal/mol

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

Topological Properties
Globularity: 0.104139	Sterimol/B1: 2.54944	Sterimol/B2: 3.8636	Sterimol/B3: 5.01166
Sterimol/B4: 7.26008	Sterimol/L: 14.6586

Surface and Volume Properties
Accessible surface: 512.429	Positive charged surface: 273.792	Negative charged surface: 230.853	Volume: 283.5
Hydrophobic surface: 438.535	Hydrophilic surface: 73.894

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

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Ions/Tautomers related molecules: no related molecules available.