MMsINC Database Search


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MMsINC code: MMs02740326

Type: Neutral
Formula: C₁₆H₁₄N₂

SMILES:

[nH]1cc(c2c1cccc2)CC1Nc2c1cccc2

InChI:

InChI=1/C16H14N2/c1-3-7-14-12(5-1)11(10-17-14)9-16-13-6-2-4-8-15(13)18-16/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)=85.2808 kcal/mol

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

Topological Properties
Globularity: 0.0381322	Sterimol/B1: 2.42843	Sterimol/B2: 2.54785	Sterimol/B3: 3.38816
Sterimol/B4: 6.30998	Sterimol/L: 14.9262

Surface and Volume Properties
Accessible surface: 468.909	Positive charged surface: 270.214	Negative charged surface: 181.912	Volume: 242.25
Hydrophobic surface: 397.09	Hydrophilic surface: 71.819

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.