PUBCHEM-ZINC04796592

MMsINC code: MMs03172648

• Type: Neutral
• Formula: C₂₅H₃₉N₃O₂
• SMILES: O=C(N1CC2(CC(CC1C2)(C)C)C)C(NC(=O)CCCCCN)Cc1ccccc1
• InChI: InChI=1/C25H39N3O2/c1-24(2)15-20-16-25(3,17-24)18-28(20)23(30)21(14-19-10-6-4-7-11-19)27-22(29)12-8-5-9-13-26/h4,6-7,10-11,20-21H,5,8-9,12-18,26H2,1-3H3,(H,27,29)/t20-,21-,25-/m1/s1

Potential Energy
Epot(MMFF94)=101.704 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.606 g/mol
• logS: -4.25095
• SlogP: 3.66017
• Reactive groups: 0

Topological Properties

• Globularity: 0.0814884
• Sterimol/B1: 2.91248
• Sterimol/B2: 3.36382
• Sterimol/B3: 5.48802
• Sterimol/B4: 8.23564
• Sterimol/L: 18.8828

Surface and Volume Properties

• Accessible surface: 726.498
• Positive charged surface: 533.252
• Negative charged surface: 193.246
• Volume: 437.5
• Hydrophobic surface: 564.765
• Hydrophilic surface: 161.733

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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