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ASINEX-ZINC03009690

MMsINC code: MMs00283261

Type: Ionized
Formula: C₂₁H₂₂N₃O₄-

SMILES:

O=C(N\C(=C/c1ccc(N(C)C)cc1)\C(=O)NCCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C21H23N3O4/c1-24(2)17-10-8-15(9-11-17)14-18(21(28)22-13-12-19(25)26)23-20(27)16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,22,28)(H,23,27)(H,25,26)/p-1/b18-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4071 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.424 g/mol	logS: -4.10847	SlogP: 0.7797	Reactive groups: 0

Topological Properties
Globularity: 0.0855782	Sterimol/B1: 2.05888	Sterimol/B2: 3.34619	Sterimol/B3: 5.54676
Sterimol/B4: 8.48132	Sterimol/L: 18.1638

Surface and Volume Properties
Accessible surface: 674.464	Positive charged surface: 439.362	Negative charged surface: 235.102	Volume: 368.125
Hydrophobic surface: 517.45	Hydrophilic surface: 157.014

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:

MMs00283260
ASINEX-ZINC03009690