MMsINC Database Search


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MMsINC code: MMs00309899

Type: Tautomer
Formula: C₂₃H₁₈N₂O₂

SMILES:

O=C/1N(C(=O)c2c(cccc2)\C\1=C\Nc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C23H18N2O2/c1-16-11-13-18(14-12-16)25-22(26)20-10-6-5-9-19(20)21(23(25)27)15-24-17-7-3-2-4-8-17/h2-15,24H,1H3/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.912 kcal/mol

Physical Properties
Molecular Weight: 354.409 g/mol	logS: -6.10547	SlogP: 4.63502	Reactive groups: 0

Topological Properties
Globularity: 0.040464	Sterimol/B1: 3.55156	Sterimol/B2: 3.61791	Sterimol/B3: 3.78221
Sterimol/B4: 8.80606	Sterimol/L: 17.8751

Surface and Volume Properties
Accessible surface: 606.967	Positive charged surface: 323.378	Negative charged surface: 283.589	Volume: 344.5
Hydrophobic surface: 542.578	Hydrophilic surface: 64.389

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00309898
ASINEX-ZINC04138349