PUBCHEM-ZINC02457543

MMsINC code: MMs02888155

• Type: Neutral
• Formula: C₁₉H₂₄N₄O₆
• SMILES: O1c2cc(C(N3CCN(CC3)C=O)C(=O)NC3CCCC3)c([N+](=O)[O-])cc2OC1
• InChI: InChI=1/C19H24N4O6/c24-11-21-5-7-22(8-6-21)18(19(25)20-13-3-1-2-4-13)14-9-16-17(29-12-28-16)10-15(14)23(26)27/h9-11,13,18H,1-8,12H2,(H,20,25)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=148.416 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.423 g/mol
• logS: -3.24185
• SlogP: 1.2929
• Reactive groups: 0

Topological Properties

• Globularity: 0.200793
• Sterimol/B1: 4.21149
• Sterimol/B2: 5.21917
• Sterimol/B3: 5.22617
• Sterimol/B4: 6.81898
• Sterimol/L: 13.9622

Surface and Volume Properties

• Accessible surface: 612.446
• Positive charged surface: 432.609
• Negative charged surface: 179.837
• Volume: 359
• Hydrophobic surface: 417.503
• Hydrophilic surface: 194.943

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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