MMsINC Database Search


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MMsINC code: MMs02379331

Type: Neutral
Formula: C₁₆H₁₄N₂

SMILES:

[nH]1cc(c2c1cccc2)C1Nc2c(C1)cccc2

InChI:

InChI=1/C16H14N2/c1-3-7-14-11(5-1)9-16(18-14)13-10-17-15-8-4-2-6-12(13)15/h1-8,10,16-18H,9H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7681 kcal/mol

Physical Properties
Molecular Weight: 234.302 g/mol	logS: -3.42301	SlogP: 3.97267	Reactive groups: 0

Topological Properties
Globularity: 0.075168	Sterimol/B1: 2.2128	Sterimol/B2: 3.17886	Sterimol/B3: 4.23755
Sterimol/B4: 4.75943	Sterimol/L: 14.747

Surface and Volume Properties
Accessible surface: 467.039	Positive charged surface: 273.281	Negative charged surface: 189.811	Volume: 239
Hydrophobic surface: 398.757	Hydrophilic surface: 68.282

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.