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ENAMINE-ZINC02648872

MMsINC code: MMs01273996

Type: Ionized
Formula: C₂₅H₂₁N₂O₄-

SMILES:

O=C([O-])c1ccc(cc1)C=C(C(=O)NCc1ccccc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C25H22N2O4/c28-23(26-16-19-7-3-1-4-8-19)22(15-18-11-13-21(14-12-18)25(30)31)24(29)27-17-20-9-5-2-6-10-20/h1-15H,16-17H2,(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)=51.6042 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.453 g/mol	logS: -5.98464	SlogP: 2.5991	Reactive groups: 0

Topological Properties
Globularity: 0.0836543	Sterimol/B1: 2.91037	Sterimol/B2: 3.48895	Sterimol/B3: 4.52378
Sterimol/B4: 7.8156	Sterimol/L: 17.4676

Surface and Volume Properties
Accessible surface: 676.525	Positive charged surface: 366.707	Negative charged surface: 309.818	Volume: 402.625
Hydrophobic surface: 527.689	Hydrophilic surface: 148.836

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:

MMs01273995
ENAMINE-ZINC02648872