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MMsINC code: MMs02547315

Type: Ionized
Formula: C₂₃H₁₇N₂O₂-

SMILES:

O=C([O-])\C=C\c1n2c(nc1-c1ccc(cc1)-c1ccccc1)C=C(C=C2)C

InChI:

InChI=1/C23H18N2O2/c1-16-13-14-25-20(11-12-22(26)27)23(24-21(25)15-16)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-15H,1H3,(H,26,27)/p-1/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.504 kcal/mol

Physical Properties
Molecular Weight: 353.401 g/mol	logS: -6.65627	SlogP: 3.8678	Reactive groups: 0

Topological Properties
Globularity: 0.0206831	Sterimol/B1: 2.56042	Sterimol/B2: 2.96536	Sterimol/B3: 3.14811
Sterimol/B4: 8.89568	Sterimol/L: 18.9136

Surface and Volume Properties
Accessible surface: 631.234	Positive charged surface: 326.864	Negative charged surface: 299.506	Volume: 348.875
Hydrophobic surface: 517.697	Hydrophilic surface: 113.537

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs02547314
OAKWOOD-ZINC02599595