MMsINC Database Search


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MMsINC code: MMs02410078

Type: Neutral
Formula: C₂₀H₁₆N₂

SMILES:

Nc1ccc(cc1)\C=C\1/c2cc(N)ccc2-c2c/1cccc2

InChI:

InChI=1/C20H16N2/c21-14-7-5-13(6-8-14)11-19-17-4-2-1-3-16(17)18-10-9-15(22)12-20(18)19/h1-12H,21-22H2/b19-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.182 kcal/mol

Physical Properties
Molecular Weight: 284.362 g/mol	logS: -5.94574	SlogP: 4.23759	Reactive groups: 0

Topological Properties
Globularity: 0.0423058	Sterimol/B1: 3.1853	Sterimol/B2: 3.30401	Sterimol/B3: 3.86056
Sterimol/B4: 6.71099	Sterimol/L: 15.128

Surface and Volume Properties
Accessible surface: 521.306	Positive charged surface: 307.403	Negative charged surface: 202.637	Volume: 288.875
Hydrophobic surface: 406.388	Hydrophilic surface: 114.918

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