MMsINC Database Search


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MMsINC code: MMs02415061

Type: Neutral
Formula: C₂₂H₁₆N₂

SMILES:

n1c2c(nc(\C=C\c3ccccc3)c1-c1ccccc1)cccc2

InChI:

InChI=1/C22H16N2/c1-3-9-17(10-4-1)15-16-21-22(18-11-5-2-6-12-18)24-20-14-8-7-13-19(20)23-21/h1-16H/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.58 kcal/mol

Physical Properties
Molecular Weight: 308.384 g/mol	logS: -5.47946	SlogP: 5.4672	Reactive groups: 0

Topological Properties
Globularity: 0.0226056	Sterimol/B1: 2.63467	Sterimol/B2: 3.20326	Sterimol/B3: 3.74488
Sterimol/B4: 8.473	Sterimol/L: 16.2901

Surface and Volume Properties
Accessible surface: 573.568	Positive charged surface: 303.544	Negative charged surface: 267.356	Volume: 318.375
Hydrophobic surface: 536.878	Hydrophilic surface: 36.69

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