PUBCHEM-ZINC06320304

MMsINC code: MMs03671365

• Type: Neutral
• Formula: C₁₉H₂₂N₄O₅
• SMILES: O=C1NC(=O)N(C=C1C)CC(=O)NC(C(=O)N1CCc2c(C1)cccc2)CO
• InChI: InChI=1/C19H22N4O5/c1-12-8-23(19(28)21-17(12)26)10-16(25)20-15(11-24)18(27)22-7-6-13-4-2-3-5-14(13)9-22/h2-5,8,15,24H,6-7,9-11H2,1H3,(H,20,25)(H,21,26,28)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=61.9153 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.408 g/mol
• logS: -2.31239
• SlogP: -0.22963
• Reactive groups: 0

Topological Properties

• Globularity: 0.0795815
• Sterimol/B1: 3.53726
• Sterimol/B2: 3.7349
• Sterimol/B3: 5.55575
• Sterimol/B4: 6.09425
• Sterimol/L: 18.1072

Surface and Volume Properties

• Accessible surface: 642.481
• Positive charged surface: 418.537
• Negative charged surface: 223.945
• Volume: 351.25
• Hydrophobic surface: 414.386
• Hydrophilic surface: 228.095

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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