PUBCHEM-ZINC05434407

MMsINC code: MMs03268880

• Type: Neutral
• Formula: C₂₃H₄₀N₂O₂
• SMILES: OC(NC1CC2CCC3C4CCC(C(=O)C)C4(CCC3C2(CC1)C)C)CN
• InChI: InChI=1/C23H40N2O2/c1-14(26)18-6-7-19-17-5-4-15-12-16(25-21(27)13-24)8-10-22(15,2)20(17)9-11-23(18,19)3/h15-21,25,27H,4-13,24H2,1-3H3/t15-,16+,17-,18+,19-,20-,21+,22-,23+/m0/s1

Potential Energy
Epot(MMFF94)=128.829 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.585 g/mol
• logS: -5.54298
• SlogP: 3.4696
• Reactive groups: 0

Topological Properties

• Globularity: 0.13866
• Sterimol/B1: 2.10556
• Sterimol/B2: 3.98988
• Sterimol/B3: 4.79478
• Sterimol/B4: 7.12138
• Sterimol/L: 16.6145

Surface and Volume Properties

• Accessible surface: 607.535
• Positive charged surface: 455.906
• Negative charged surface: 151.628
• Volume: 392.125
• Hydrophobic surface: 458.759
• Hydrophilic surface: 148.776

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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