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ENAMINE-ZINC02628659

MMsINC code: MMs01260690

Type: Ionized
Formula: C₂₁H₁₈N₃O₄-

SMILES:

O(C)c1ccc(cc1)-c1nn(cc1CNC(=O)\C=C\C(=O)[O-])-c1ccccc1

InChI:

InChI=1/C21H19N3O4/c1-28-18-9-7-15(8-10-18)21-16(13-22-19(25)11-12-20(26)27)14-24(23-21)17-5-3-2-4-6-17/h2-12,14H,13H2,1H3,(H,22,25)(H,26,27)/p-1/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3857 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 376.392 g/mol	logS: -4.89259	SlogP: 1.7366	Reactive groups: 0

Topological Properties
Globularity: 0.0721004	Sterimol/B1: 2.53385	Sterimol/B2: 3.61569	Sterimol/B3: 4.53451
Sterimol/B4: 10.2765	Sterimol/L: 17.1382

Surface and Volume Properties
Accessible surface: 668.619	Positive charged surface: 365.339	Negative charged surface: 303.28	Volume: 360
Hydrophobic surface: 473.404	Hydrophilic surface: 195.215

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01260689
ENAMINE-ZINC02628659