MMsINC Database Search


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MMsINC code: MMs02395668

Type: Neutral
Formula: C₂₂H₁₇N

SMILES:

Nc1ccccc1\C=C/C=C1c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C22H17N/c23-22-15-6-1-8-16(22)9-7-14-21-19-12-4-2-10-17(19)18-11-3-5-13-20(18)21/h1-15H,23H2/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.398 kcal/mol

Physical Properties
Molecular Weight: 295.385 g/mol	logS: -7.04413	SlogP: 5.21159	Reactive groups: 0

Topological Properties
Globularity: 0.0336824	Sterimol/B1: 2.27773	Sterimol/B2: 3.91514	Sterimol/B3: 4.39183
Sterimol/B4: 7.52316	Sterimol/L: 14.3704

Surface and Volume Properties
Accessible surface: 541.556	Positive charged surface: 288.81	Negative charged surface: 242.204	Volume: 307.625
Hydrophobic surface: 488.539	Hydrophilic surface: 53.017

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