PUBCHEM-ZINC06521177

MMsINC code: MMs03779579

• Type: Neutral
• Formula: C₁₉H₃₁N₃O₄
• SMILES: O1C(N2C=C(C)C(=O)NC2=O)C(N2CC(CC(CC2)C)(C)C)CC1CO
• InChI: InChI=1/C19H31N3O4/c1-12-5-6-21(11-19(3,4)8-12)15-7-14(10-23)26-17(15)22-9-13(2)16(24)20-18(22)25/h9,12,14-15,17,23H,5-8,10-11H2,1-4H3,(H,20,24,25)/t12-,14+,15-,17-/m1/s1

Potential Energy
Epot(MMFF94)=139.047 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.474 g/mol
• logS: -2.26802
• SlogP: 1.676
• Reactive groups: 0

Topological Properties

• Globularity: 0.237954
• Sterimol/B1: 2.19021
• Sterimol/B2: 3.83573
• Sterimol/B3: 5.06406
• Sterimol/B4: 10.6835
• Sterimol/L: 13.1058

Surface and Volume Properties

• Accessible surface: 606.01
• Positive charged surface: 431.068
• Negative charged surface: 174.942
• Volume: 354.125
• Hydrophobic surface: 389.62
• Hydrophilic surface: 216.39

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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