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ENAMINE-ZINC02645942

MMsINC code: MMs01272147

Type: Ionized
Formula: C₁₉H₁₈N₃O₄-

SMILES:

O=C(NCCCC(=O)N\N=C\c1ccccc1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C19H19N3O4/c23-17(11-6-12-20-18(24)14-7-2-1-3-8-14)22-21-13-15-9-4-5-10-16(15)19(25)26/h1-5,7-10,13H,6,11-12H2,(H,20,24)(H,22,23)(H,25,26)/p-1/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6255 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 352.37 g/mol	logS: -4.02426	SlogP: 0.7104	Reactive groups: 0

Topological Properties
Globularity: 0.00769515	Sterimol/B1: 2.83346	Sterimol/B2: 2.87453	Sterimol/B3: 3.5532
Sterimol/B4: 5.747	Sterimol/L: 21.9356

Surface and Volume Properties
Accessible surface: 650.062	Positive charged surface: 358.497	Negative charged surface: 291.566	Volume: 337.625
Hydrophobic surface: 445.672	Hydrophilic surface: 204.39

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01272146
ENAMINE-ZINC02645942