MMsINC Database Search


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MMsINC code: MMs00362525

Type: Tautomer
Formula: C₂₂H₁₈N₂

SMILES:

[nH]1c(c(nc1-c1ccccc1)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C22H18N2/c1-16-12-14-18(15-13-16)21-20(17-8-4-2-5-9-17)23-22(24-21)19-10-6-3-7-11-19/h2-15H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5703 kcal/mol

Physical Properties
Molecular Weight: 310.4 g/mol	logS: -7.93904	SlogP: 5.71912	Reactive groups: 0

Topological Properties
Globularity: 0.0345522	Sterimol/B1: 2.30132	Sterimol/B2: 2.80622	Sterimol/B3: 3.27251
Sterimol/B4: 9.51232	Sterimol/L: 16.3734

Surface and Volume Properties
Accessible surface: 577.612	Positive charged surface: 333.425	Negative charged surface: 244.188	Volume: 323.75
Hydrophobic surface: 557.435	Hydrophilic surface: 20.177

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00362524
ASINEX-ZINC04713073