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BACHEM-ZINC04899633

MMsINC code: MMs00485131

Type: Ionized
Formula: C₂₅H₂₃N₂O₄-

SMILES:

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

InChI:

InChI=1/C25H24N2O4/c1-18(28)26-22(24(30)31)17-23(29)27-25(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22H,17H2,1H3,(H,26,28)(H,27,29)(H,30,31)/p-1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3144 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 415.469 g/mol	logS: -5.38495	SlogP: 2.0509	Reactive groups: 0

Topological Properties
Globularity: 0.402493	Sterimol/B1: 4.06769	Sterimol/B2: 5.03247	Sterimol/B3: 5.50787
Sterimol/B4: 7.6537	Sterimol/L: 13.0415

Surface and Volume Properties
Accessible surface: 645.482	Positive charged surface: 364.984	Negative charged surface: 280.498	Volume: 408
Hydrophobic surface: 511.563	Hydrophilic surface: 133.919

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00485130
BACHEM-ZINC04899633