MMsINC Database Search


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MMsINC code: MMs00458411

Type: Neutral
Formula: C₁₈H₁₈N₂

SMILES:

N(\C=C\C=C\C=C\Nc1ccccc1)c1ccccc1

InChI:

InChI=1/C18H18N2/c1(9-15-19-17-11-5-3-6-12-17)2-10-16-20-18-13-7-4-8-14-18/h1-16,19-20H/b2-1+,15-9+,16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6946 kcal/mol

Physical Properties
Molecular Weight: 262.356 g/mol	logS: -3.8231	SlogP: 4.7942	Reactive groups: 0

Topological Properties
Globularity: 1.17338e-07	Sterimol/B1: 2.09997	Sterimol/B2: 2.10052	Sterimol/B3: 3.39983
Sterimol/B4: 4.65508	Sterimol/L: 20.9092

Surface and Volume Properties
Accessible surface: 581.555	Positive charged surface: 294.544	Negative charged surface: 287.011	Volume: 287.75
Hydrophobic surface: 547.961	Hydrophilic surface: 33.594

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.