MMsINC Database Search


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MMsINC code: MMs00785967

Type: Neutral
Formula: C₂₀H₁₆N₂

SMILES:

[nH]1c2c(c3c1cccc3)ccnc2\C=C/c1ccc(cc1)C

InChI:

InChI=1/C20H16N2/c1-14-6-8-15(9-7-14)10-11-19-20-17(12-13-21-19)16-4-2-3-5-18(16)22-20/h2-13,22H,1H3/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3891 kcal/mol

Physical Properties
Molecular Weight: 284.362 g/mol	logS: -5.13744	SlogP: 5.19492	Reactive groups: 0

Topological Properties
Globularity: 0.0320981	Sterimol/B1: 2.44855	Sterimol/B2: 2.84652	Sterimol/B3: 3.25713
Sterimol/B4: 6.82826	Sterimol/L: 16.222

Surface and Volume Properties
Accessible surface: 517.008	Positive charged surface: 302.702	Negative charged surface: 204.105	Volume: 293.375
Hydrophobic surface: 496.267	Hydrophilic surface: 20.741

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.