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CHEMBRIDGE-ZINC01164950

MMsINC code: MMs00677354

Type: Ionized
Formula: C₂₅H₂₃N₂O₄-

SMILES:

O=C([O-])c1cc(NC(=O)CCc2ccccc2)c(NC(=O)CCc2ccccc2)cc1

InChI:

InChI=1/C25H24N2O4/c28-23(15-11-18-7-3-1-4-8-18)26-21-14-13-20(25(30)31)17-22(21)27-24(29)16-12-19-9-5-2-6-10-19/h1-10,13-14,17H,11-12,15-16H2,(H,26,28)(H,27,29)(H,30,31)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2857 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 415.469 g/mol	logS: -5.44149	SlogP: 3.19264	Reactive groups: 0

Topological Properties
Globularity: 0.044644	Sterimol/B1: 3.0688	Sterimol/B2: 3.61626	Sterimol/B3: 3.72738
Sterimol/B4: 13.2805	Sterimol/L: 16.3671

Surface and Volume Properties
Accessible surface: 750.545	Positive charged surface: 407.064	Negative charged surface: 343.481	Volume: 409.625
Hydrophobic surface: 586.923	Hydrophilic surface: 163.622

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00677353
CHEMBRIDGE-ZINC01164950