MMsINC Database Search


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MMsINC code: MMs00365353

Type: Neutral
Formula: C₁₈H₁₅N

SMILES:

n1c2c(cccc2)c(cc1\C=C/c1ccccc1)C

InChI:

InChI=1/C18H15N/c1-14-13-16(12-11-15-7-3-2-4-8-15)19-18-10-6-5-9-17(14)18/h2-13H,1H3/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4618 kcal/mol

Physical Properties
Molecular Weight: 245.325 g/mol	logS: -4.84754	SlogP: 4.71362	Reactive groups: 0

Topological Properties
Globularity: 0.16455	Sterimol/B1: 3.08107	Sterimol/B2: 3.11051	Sterimol/B3: 4.30034
Sterimol/B4: 7.04431	Sterimol/L: 11.8591

Surface and Volume Properties
Accessible surface: 469.668	Positive charged surface: 272.543	Negative charged surface: 194.068	Volume: 258.625
Hydrophobic surface: 456.391	Hydrophilic surface: 13.277

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.