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MMsINC code: MMs02947179

Type: Ionized
Formula: C₂₅H₁₉N₂O₃-

SMILES:

O=C(Nc1cc(ccc1)C(=O)[O-])c1cc(nc2c1cccc2)-c1cc(ccc1C)C

InChI:

InChI=1/C25H20N2O3/c1-15-10-11-16(2)20(12-15)23-14-21(19-8-3-4-9-22(19)27-23)24(28)26-18-7-5-6-17(13-18)25(29)30/h3-14H,1-2H3,(H,26,28)(H,29,30)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2714 kcal/mol

Physical Properties
Molecular Weight: 395.438 g/mol	logS: -7.51628	SlogP: 4.13444	Reactive groups: 0

Topological Properties
Globularity: 0.136933	Sterimol/B1: 2.37058	Sterimol/B2: 2.46158	Sterimol/B3: 6.64032
Sterimol/B4: 11.0063	Sterimol/L: 17.1029

Surface and Volume Properties
Accessible surface: 679.64	Positive charged surface: 348.173	Negative charged surface: 324.146	Volume: 384.25
Hydrophobic surface: 545.093	Hydrophilic surface: 134.547

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02947178
PUBCHEM-ZINC02867683