MMsINC Database Search


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MMsINC code: MMs03242125

Type: Neutral
Formula: C₂₂H₁₆N₂

SMILES:

n1c(cc(cc1-c1cccnc1)-c1ccccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.26 kcal/mol

Physical Properties
Molecular Weight: 308.384 g/mol	logS: -6.08534	SlogP: 5.4776	Reactive groups: 0

Topological Properties
Globularity: 1.04273e-06	Sterimol/B1: 2.10149	Sterimol/B2: 2.10237	Sterimol/B3: 6.19683
Sterimol/B4: 8.50798	Sterimol/L: 14.768

Surface and Volume Properties
Accessible surface: 572.195	Positive charged surface: 290.211	Negative charged surface: 259.841	Volume: 317.625
Hydrophobic surface: 538.843	Hydrophilic surface: 33.352

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.