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PUBCHEM-ZINC06310589

 MMsINC code: MMs03669719
Type: Tautomer
Formula: C24H34N2O4
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(=O)C1/C(=N/CCCC)/CC(CC1=O)(C)C
InChI:   InChI=1/C24H34N2O4/c1-6-7-10-25-16-11-23(2,3)12-18(28)21(16)17(27)9-8-15-22-19(29)13-24(4,5)14-20(22)30-26-15/h21H,6-14H2,1-5H3/b25-16+/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.546 g/mol  logS: -4.89132  SlogP: 4.57774  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0479219  Sterimol/B1: 2.30234  Sterimol/B2: 3.27473  Sterimol/B3: 4.30076
  Sterimol/B4: 9.18113  Sterimol/L: 20.0953 
 
 Surface and Volume Properties
  Accessible surface: 722.279  Positive charged surface: 476.552  Negative charged surface: 245.727  Volume: 417
  Hydrophobic surface: 520.895  Hydrophilic surface: 201.384
 
 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: 1
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Parent related molecule:


MMs03669718
PUBCHEM-ZINC06310589