MMsINC Database Search


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MMsINC code: MMs03189226

Type: Neutral
Formula: C₁₉H₁₅N

SMILES:

n1ccccc1C=C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H15N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h1-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8835 kcal/mol

Physical Properties
Molecular Weight: 257.336 g/mol	logS: -4.30443	SlogP: 4.48779	Reactive groups: 0

Topological Properties
Globularity: 0.127071	Sterimol/B1: 2.44032	Sterimol/B2: 3.40454	Sterimol/B3: 3.74926
Sterimol/B4: 8.4672	Sterimol/L: 14.285

Surface and Volume Properties
Accessible surface: 494.992	Positive charged surface: 293.183	Negative charged surface: 201.809	Volume: 273.75
Hydrophobic surface: 489.988	Hydrophilic surface: 5.004

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.