PUBCHEM-ZINC06248244

MMsINC code: MMs03637870

• Type: Neutral
• Formula: C₂₅H₃₄N₂O₃
• SMILES: O1C2C(C(CN3CCCCC3c3cccnc3)C1=O)C(O)C1(C(C2)=CCCC1C)C
• InChI: InChI=1/C25H34N2O3/c1-16-7-5-9-18-13-21-22(23(28)25(16,18)2)19(24(29)30-21)15-27-12-4-3-10-20(27)17-8-6-11-26-14-17/h6,8-9,11,14,16,19-23,28H,3-5,7,10,12-13,15H2,1-2H3/t16-,19-,20-,21-,22+,23-,25+/m1/s1

Potential Energy
Epot(MMFF94)=143.554 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.558 g/mol
• logS: -3.02046
• SlogP: 3.9891
• Reactive groups: 0

Topological Properties

• Globularity: 0.187031
• Sterimol/B1: 2.39905
• Sterimol/B2: 4.90683
• Sterimol/B3: 6.27516
• Sterimol/B4: 6.99633
• Sterimol/L: 15.8914

Surface and Volume Properties

• Accessible surface: 626.708
• Positive charged surface: 457.69
• Negative charged surface: 169.018
• Volume: 408.625
• Hydrophobic surface: 494.266
• Hydrophilic surface: 132.442

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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