ASINEX-ZINC04471409

MMsINC code: MMs00339119

• Type: Neutral
• Formula: C₂₁H₂₄N₄O₄
• SMILES: O=C(N\C(=C/c1ccccc1)\C(=O)NCCCN(C)C)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C21H24N4O4/c1-24(2)14-6-13-22-21(27)19(15-16-7-4-3-5-8-16)23-20(26)17-9-11-18(12-10-17)25(28)29/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,22,27)(H,23,26)/b19-15+

Potential Energy
Epot(MMFF94)=121.495 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.447 g/mol
• logS: -4.93274
• SlogP: 2.4336
• Reactive groups: 0

Topological Properties

• Globularity: 0.0557189
• Sterimol/B1: 2.27113
• Sterimol/B2: 4.5045
• Sterimol/B3: 5.10134
• Sterimol/B4: 8.28488
• Sterimol/L: 18.4716

Surface and Volume Properties

• Accessible surface: 698.266
• Positive charged surface: 435.268
• Negative charged surface: 262.998
• Volume: 379
• Hydrophobic surface: 554.657
• Hydrophilic surface: 143.609

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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: 1