PUBCHEM-ZINC06158491

MMsINC code: MMs03569569

• Type: Neutral
• Formula: C₂₅H₃₈N₂O₄
• SMILES: OCC(NC(=O)C(CC=C)CC(=O)N(Cc1ccccc1)CCO)CC1CCCCC1
• InChI: InChI=1/C25H38N2O4/c1-2-9-22(25(31)26-23(19-29)16-20-10-5-3-6-11-20)17-24(30)27(14-15-28)18-21-12-7-4-8-13-21/h2,4,7-8,12-13,20,22-23,28-29H,1,3,5-6,9-11,14-19H2,(H,26,31)/t22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=67.9155 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.589 g/mol
• logS: -4.839
• SlogP: 3.3038
• Reactive groups: 0

Topological Properties

• Globularity: 0.149162
• Sterimol/B1: 2.33988
• Sterimol/B2: 3.77293
• Sterimol/B3: 7.62379
• Sterimol/B4: 9.52676
• Sterimol/L: 18.9571

Surface and Volume Properties

• Accessible surface: 764.457
• Positive charged surface: 551.507
• Negative charged surface: 212.95
• Volume: 450.25
• Hydrophobic surface: 594.953
• Hydrophilic surface: 169.504

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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