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CHEMBRIDGE-ZINC01066582

MMsINC code: MMs00657136

Type: Ionized
Formula: C₂₅H₂₃N₂O₄-

SMILES:

O=C(Nc1ccc(cc1)C(=O)[O-])c1ccccc1NC(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C25H24N2O4/c1-25(2,3)18-12-8-16(9-13-18)22(28)27-21-7-5-4-6-20(21)23(29)26-19-14-10-17(11-15-19)24(30)31/h4-15H,1-3H3,(H,26,29)(H,27,28)(H,30,31)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9055 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 415.469 g/mol	logS: -7.57429	SlogP: 3.8522	Reactive groups: 0

Topological Properties
Globularity: 0.0412486	Sterimol/B1: 2.50428	Sterimol/B2: 4.66879	Sterimol/B3: 7.58866
Sterimol/B4: 8.12496	Sterimol/L: 15.8468

Surface and Volume Properties
Accessible surface: 708.341	Positive charged surface: 385.746	Negative charged surface: 322.595	Volume: 405.25
Hydrophobic surface: 512.902	Hydrophilic surface: 195.439

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:

MMs00657135
CHEMBRIDGE-ZINC01066582