MMsINC Database Search


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MMsINC code: MMs00555880

Type: Neutral
Formula: C₂₀H₁₆N₂

SMILES:

N1=C/C(/c2c1cccc2)=C\C=C/1\C=CN(c2c\1cccc2)C

InChI:

InChI=1/C20H16N2/c1-22-13-12-15(18-7-3-5-9-20(18)22)10-11-16-14-21-19-8-4-2-6-17(16)19/h2-14H,1H3/b15-10+,16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.382 kcal/mol

Physical Properties
Molecular Weight: 284.362 g/mol	logS: -5.12511	SlogP: 4.833	Reactive groups: 0

Topological Properties
Globularity: 0.0024102	Sterimol/B1: 2.37354	Sterimol/B2: 2.37656	Sterimol/B3: 2.55327
Sterimol/B4: 7.47141	Sterimol/L: 16.3838

Surface and Volume Properties
Accessible surface: 535.344	Positive charged surface: 307.957	Negative charged surface: 227.387	Volume: 294.375
Hydrophobic surface: 492.735	Hydrophilic surface: 42.609

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.