PUBCHEM-ZINC06350849

MMsINC code: MMs03680805

• Type: Neutral
• Formula: C₁₇H₂₄N₄O₅
• SMILES: OC(=O)C(NC(=O)N1CCN(CC1)c1ccc([N+](=O)[O-])cc1)C(CC)C
• InChI: InChI=1/C17H24N4O5/c1-3-12(2)15(16(22)23)18-17(24)20-10-8-19(9-11-20)13-4-6-14(7-5-13)21(25)26/h4-7,12,15H,3,8-11H2,1-2H3,(H,18,24)(H,22,23)/t12-,15-/m1/s1

Potential Energy
Epot(MMFF94)=139.208 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.402 g/mol
• logS: -3.40097
• SlogP: 1.9257
• Reactive groups: 0

Topological Properties

• Globularity: 0.0662404
• Sterimol/B1: 2.07619
• Sterimol/B2: 2.55554
• Sterimol/B3: 4.90261
• Sterimol/B4: 6.84689
• Sterimol/L: 18.4324

Surface and Volume Properties

• Accessible surface: 612.336
• Positive charged surface: 377.279
• Negative charged surface: 235.056
• Volume: 336
• Hydrophobic surface: 380.645
• Hydrophilic surface: 231.691

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: 1