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ASINEX-ZINC04891522

MMsINC code: MMs00395949

Type: Neutral
Formula: C₂₀H₂₁N₃O₇

SMILES:

o1cccc1C(=O)N\C(=C/c1cc([N+](=O)[O-])ccc1)\C(=O)NCCCCCC(O)=O

InChI:

InChI=1/C20H21N3O7/c24-18(25)9-2-1-3-10-21-19(26)16(22-20(27)17-8-5-11-30-17)13-14-6-4-7-15(12-14)23(28)29/h4-8,11-13H,1-3,9-10H2,(H,21,26)(H,22,27)(H,24,25)/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.869 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 415.402 g/mol	logS: -5.06772	SlogP: 2.7199	Reactive groups: 0

Topological Properties
Globularity: 0.020856	Sterimol/B1: 3.08916	Sterimol/B2: 3.26476	Sterimol/B3: 6.0215
Sterimol/B4: 6.67973	Sterimol/L: 21.8802

Surface and Volume Properties
Accessible surface: 700.303	Positive charged surface: 369.865	Negative charged surface: 330.438	Volume: 370.75
Hydrophobic surface: 446.384	Hydrophilic surface: 253.919

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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: 0

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Ions/Tautomers related molecules

MMs00395950
ASINEX-ZINC04891522