IBS-ZINC05921033

MMsINC code: MMs01957221

• Type: Neutral
• Formula: C₂₅H₄₂N₂O₃
• SMILES: O1CCN(CC1)CC(=O)NC1CCC2C3C(CCC12C)C1(C(CC(O)CC1)CC3)C
• InChI: InChI=1/C25H42N2O3/c1-24-9-7-18(28)15-17(24)3-4-19-20-5-6-22(25(20,2)10-8-21(19)24)26-23(29)16-27-11-13-30-14-12-27/h17-22,28H,3-16H2,1-2H3,(H,26,29)/t17-,18-,19-,20+,21-,22-,24-,25-/m0/s1

Potential Energy
Epot(MMFF94)=154.758 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.622 g/mol
• logS: -5.2169
• SlogP: 3.207
• Reactive groups: 0

Topological Properties

• Globularity: 0.0538754
• Sterimol/B1: 2.0309
• Sterimol/B2: 3.62254
• Sterimol/B3: 5.05459
• Sterimol/B4: 5.96161
• Sterimol/L: 21.2272

Surface and Volume Properties

• Accessible surface: 677.188
• Positive charged surface: 549.839
• Negative charged surface: 127.349
• Volume: 430
• Hydrophobic surface: 560.267
• Hydrophilic surface: 116.921

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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