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PUBCHEM-ZINC06309981

 MMsINC code: MMs03669620
Type: Neutral
Formula: C24H34N2O4
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N\CCCCCC)/CC(CC1=O)(C)C
InChI:   InChI=1/C24H34N2O4/c1-4-5-6-7-13-25-17-14-24(2,3)15-20(29)22(17)19(28)12-11-16-23-18(27)9-8-10-21(23)30-26-16/h22H,4-15H2,1-3H3/b25-17-/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=67.7414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.546 g/mol  logS: -4.89132  SlogP: 4.72184  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0862627  Sterimol/B1: 2.57277  Sterimol/B2: 2.78672  Sterimol/B3: 5.33083
  Sterimol/B4: 11.9867  Sterimol/L: 18.023 
 
 Surface and Volume Properties
  Accessible surface: 741.246  Positive charged surface: 501.99  Negative charged surface: 239.256  Volume: 417.5
  Hydrophobic surface: 571.387  Hydrophilic surface: 169.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03669621
PUBCHEM-ZINC06309981