ENAMINE-ZINC05693772

MMsINC code: MMs01634284

• Type: Neutral
• Formula: C₁₇H₂₆N₄O₄
• SMILES: OCCNc1ccc([N+](=O)[O-])cc1NCC(=O)NC1CCCCC1C
• InChI: InChI=1/C17H26N4O4/c1-12-4-2-3-5-14(12)20-17(23)11-19-16-10-13(21(24)25)6-7-15(16)18-8-9-22/h6-7,10,12,14,18-19,22H,2-5,8-9,11H2,1H3,(H,20,23)/t12-,14+/m1/s1

Potential Energy
Epot(MMFF94)=101.788 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.419 g/mol
• logS: -3.41097
• SlogP: 2.1058
• Reactive groups: 0

Topological Properties

• Globularity: 0.0766351
• Sterimol/B1: 2.05435
• Sterimol/B2: 5.93466
• Sterimol/B3: 6.81968
• Sterimol/B4: 7.03411
• Sterimol/L: 15.2284

Surface and Volume Properties

• Accessible surface: 628.62
• Positive charged surface: 418.735
• Negative charged surface: 209.885
• Volume: 333.625
• Hydrophobic surface: 422.562
• Hydrophilic surface: 206.058

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 2
• 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