MMsINC Database Search


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MMsINC code: MMs01744368

Type: Neutral
Formula: C₁₈H₁₄N₂

SMILES:

[nH]1c2c(c3c1cccc3)ccnc2-c1ccc(cc1)C

InChI:

InChI=1/C18H14N2/c1-12-6-8-13(9-7-12)17-18-15(10-11-19-17)14-4-2-3-5-16(14)20-18/h2-11,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2668 kcal/mol

Physical Properties
Molecular Weight: 258.324 g/mol	logS: -5.13242	SlogP: 4.69152	Reactive groups: 0

Topological Properties
Globularity: 0.0192531	Sterimol/B1: 2.63249	Sterimol/B2: 2.8055	Sterimol/B3: 3.4596
Sterimol/B4: 7.05575	Sterimol/L: 15.3151

Surface and Volume Properties
Accessible surface: 496.228	Positive charged surface: 276.037	Negative charged surface: 203.224	Volume: 262.875
Hydrophobic surface: 474.221	Hydrophilic surface: 22.007

Pharmacophoric Properties
Hydrogen bond donors: 1	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.