MMsINC Database Search


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MMsINC code: MMs03415212

Type: Neutral
Formula: C₁₈H₁₆N₂

SMILES:

N(/N=C\C=C/c1ccccc1)=C\C=C\c1ccccc1

InChI:

InChI=1/C18H16N2/c1-3-9-17(10-4-1)13-7-15-19-20-16-8-14-18-11-5-2-6-12-18/h1-16H/b13-7-,14-8+,19-15-,20-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0366 kcal/mol

Physical Properties
Molecular Weight: 260.34 g/mol	logS: -4.50454	SlogP: 4.4698	Reactive groups: 0

Topological Properties
Globularity: 0.00829731	Sterimol/B1: 2.57211	Sterimol/B2: 2.77962	Sterimol/B3: 3.23179
Sterimol/B4: 4.66814	Sterimol/L: 19.0963

Surface and Volume Properties
Accessible surface: 556.953	Positive charged surface: 305.43	Negative charged surface: 251.523	Volume: 279.375
Hydrophobic surface: 501.662	Hydrophilic surface: 55.291

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.