MMsINC Database Search


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MMsINC code: MMs00693173

Type: Ionized
Formula: C₂₃H₁₇N₂O₂-

SMILES:

O=C([O-])c1cc2nc(c(nc2cc1)-c1ccc(cc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C23H18N2O2/c1-14-3-7-16(8-4-14)21-22(17-9-5-15(2)6-10-17)25-20-13-18(23(26)27)11-12-19(20)24-21/h3-13H,1-2H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.637 kcal/mol

Physical Properties
Molecular Weight: 353.401 g/mol	logS: -6.65213	SlogP: 3.94414	Reactive groups: 0

Topological Properties
Globularity: 0.0595669	Sterimol/B1: 2.34659	Sterimol/B2: 3.09381	Sterimol/B3: 3.68196
Sterimol/B4: 10.4877	Sterimol/L: 16.3677

Surface and Volume Properties
Accessible surface: 627.042	Positive charged surface: 343.24	Negative charged surface: 280.715	Volume: 347.625
Hydrophobic surface: 503.818	Hydrophilic surface: 123.224

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

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Parent related molecule:

MMs00693172
CHEMBRIDGE-ZINC01233793