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ENAMINE-ZINC05658023

MMsINC code: MMs01631166

Type: Ionized
Formula: C₂₅H₁₉N₂O₄-

SMILES:

O=C/1N(C(=O)c2c(cccc2)\C\1=C/Nc1ccccc1C(=O)[O-])c1cc(C)c(cc1
)C

InChI:

InChI=1/C25H20N2O4/c1-15-11-12-17(13-16(15)2)27-23(28)19-8-4-3-7-18(19)21(24(27)29)14-26-22-10-6-5-9-20(22)25(30)31/h3-14,26H,1-2H3,(H,30,31)/p-1/b21-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.017 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 411.437 g/mol	logS: -6.80924	SlogP: 3.30694	Reactive groups: 0

Topological Properties
Globularity: 0.0516036	Sterimol/B1: 3.23803	Sterimol/B2: 4.04191	Sterimol/B3: 4.3129
Sterimol/B4: 10.571	Sterimol/L: 17.1258

Surface and Volume Properties
Accessible surface: 672.281	Positive charged surface: 344.039	Negative charged surface: 328.242	Volume: 387.625
Hydrophobic surface: 549.916	Hydrophilic surface: 122.365

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01631163
ENAMINE-ZINC05658023