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CHEMBRIDGE-ZINC02983263

MMsINC code: MMs00745028

Type: Ionized
Formula: C₂₅H₂₃N₂O₄-

SMILES:

O=C(NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C25H24N2O4/c28-23(20-14-8-3-9-15-20)26-21(16-18-10-4-1-5-11-18)24(29)27-22(25(30)31)17-19-12-6-2-7-13-19/h1-15,21-22H,16-17H2,(H,26,28)(H,27,29)(H,30,31)/p-1/t21-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6513 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 415.469 g/mol	logS: -5.61861	SlogP: 1.50504	Reactive groups: 0

Topological Properties
Globularity: 0.230292	Sterimol/B1: 2.22059	Sterimol/B2: 5.19103	Sterimol/B3: 5.95648
Sterimol/B4: 9.78734	Sterimol/L: 15.38

Surface and Volume Properties
Accessible surface: 670.987	Positive charged surface: 372.801	Negative charged surface: 298.186	Volume: 408.25
Hydrophobic surface: 533.753	Hydrophilic surface: 137.234

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00745027
CHEMBRIDGE-ZINC02983263