PUBCHEM-ZINC05138842

MMsINC code: MMs03210849

• Type: Neutral
• Formula: C₂₃H₃₃N₃O₃
• SMILES: O=C1NC(Cc2c3c(N(C)C1C(C)C)cccc3[nH]c2)COC(=O)CCCCC
• InChI: InChI=1/C23H33N3O3/c1-5-6-7-11-20(27)29-14-17-12-16-13-24-18-9-8-10-19(21(16)18)26(4)22(15(2)3)23(28)25-17/h8-10,13,15,17,22,24H,5-7,11-12,14H2,1-4H3,(H,25,28)/t17-,22-/m0/s1

Potential Energy
Epot(MMFF94)=223.314 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.535 g/mol
• logS: -4.85234
• SlogP: 3.79307
• Reactive groups: 1

Topological Properties

• Globularity: 0.0667707
• Sterimol/B1: 3.30751
• Sterimol/B2: 4.72685
• Sterimol/B3: 5.17375
• Sterimol/B4: 6.00699
• Sterimol/L: 19.4398

Surface and Volume Properties

• Accessible surface: 664.173
• Positive charged surface: 476.181
• Negative charged surface: 185.717
• Volume: 400.875
• Hydrophobic surface: 494.175
• Hydrophilic surface: 169.998

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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