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CHEMBRIDGE-ZINC02983160

MMsINC code: MMs00744943

Type: Ionized
Formula: C₂₅H₂₁N₂O₄-

SMILES:

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

InChI:

InChI=1/C25H22N2O4/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/h1-16,22H,17H2,(H,26,28)(H,27,29)(H,30,31)/p-1/b21-16-/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.347 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.453 g/mol	logS: -6.12851	SlogP: 1.93487	Reactive groups: 0

Topological Properties
Globularity: 0.164806	Sterimol/B1: 2.76118	Sterimol/B2: 5.44022	Sterimol/B3: 7.16664
Sterimol/B4: 7.41934	Sterimol/L: 15.6333

Surface and Volume Properties
Accessible surface: 700.006	Positive charged surface: 369.698	Negative charged surface: 330.309	Volume: 403
Hydrophobic surface: 565.576	Hydrophilic surface: 134.43

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:

MMs00744942
CHEMBRIDGE-ZINC02983160