PUBCHEM-ZINC06912865

MMsINC code: MMs03902191

• Type: Neutral
• Formula: C₂₆H₃₆N₂O₃
• SMILES: O1C2C(C3OC34C(C2)(CCCC4C)C)C(CN2CCN(CC2)c2cc(ccc2)C)C1=O
• InChI: InChI=1/C26H36N2O3/c1-17-6-4-8-19(14-17)28-12-10-27(11-13-28)16-20-22-21(30-24(20)29)15-25(3)9-5-7-18(2)26(25)23(22)31-26/h4,6,8,14,18,20-23H,5,7,9-13,15-16H2,1-3H3/t18-,20+,21+,22-,23+,25-,26+/m0/s1

Potential Energy
Epot(MMFF94)=201.022 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.585 g/mol
• logS: -4.61409
• SlogP: 3.64242
• Reactive groups: 1

Topological Properties

• Globularity: 0.0615289
• Sterimol/B1: 2.9872
• Sterimol/B2: 3.08403
• Sterimol/B3: 5.21203
• Sterimol/B4: 6.76758
• Sterimol/L: 20.0289

Surface and Volume Properties

• Accessible surface: 692.594
• Positive charged surface: 485.851
• Negative charged surface: 206.742
• Volume: 427.125
• Hydrophobic surface: 576.006
• Hydrophilic surface: 116.588

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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