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IFLAB-ZINC04062693

 MMsINC code: MMs02011368
Type: Neutral
Formula: C24H26N2O4
SMILES:   O(C(=O)CC(NC(=O)C(=O)c1c2c(n(C)c1C)cccc2)c1ccc(cc1)C)CC
InChI:   InChI=1/C24H26N2O4/c1-5-30-21(27)14-19(17-12-10-15(2)11-13-17)25-24(29)23(28)22-16(3)26(4)20-9-7-6-8-18(20)22/h6-13,19H,5,14H2,1-4H3,(H,25,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.482 g/mol  logS: -5.21878  SlogP: 4.24324  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0919755  Sterimol/B1: 2.12869  Sterimol/B2: 3.47389  Sterimol/B3: 4.94645
  Sterimol/B4: 10.9362  Sterimol/L: 17.4612 
 
 Surface and Volume Properties
  Accessible surface: 734.247  Positive charged surface: 452.896  Negative charged surface: 276.237  Volume: 402.625
  Hydrophobic surface: 622.544  Hydrophilic surface: 111.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.