ASINEX-ZINC04908282

MMsINC code: MMs00402438

• Type: Neutral
• Formula: C₂₂H₃₁N₅O₄
• SMILES: O=C(Nc1cc([N+](=O)[O-])ccc1)CN1C2CC(NC(=O)NC3CCCCC3)CC1CC2
• InChI: InChI=1/C22H31N5O4/c28-21(23-16-7-4-8-20(11-16)27(30)31)14-26-18-9-10-19(26)13-17(12-18)25-22(29)24-15-5-2-1-3-6-15/h4,7-8,11,15,17-19H,1-3,5-6,9-10,12-14H2,(H,23,28)(H2,24,25,29)/t17-,18+,19-

Potential Energy
Epot(MMFF94)=179.791 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 429.521 g/mol
• logS: -4.86478
• SlogP: 3.1606
• Reactive groups: 1

Topological Properties

• Globularity: 0.0581346
• Sterimol/B1: 2.39232
• Sterimol/B2: 4.29121
• Sterimol/B3: 4.53725
• Sterimol/B4: 6.79521
• Sterimol/L: 21.5873

Surface and Volume Properties

• Accessible surface: 717.041
• Positive charged surface: 471.593
• Negative charged surface: 245.448
• Volume: 401
• Hydrophobic surface: 561.878
• Hydrophilic surface: 155.163

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0