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CHEMDIV-ZINC06780286

 MMsINC code: MMs01021090
Type: Neutral
Formula: C25H26N2O4
SMILES:   O1c2c(c3c(oc(C(=O)NCc4ncccc4)c3C)cc2)C(=O)CC12CCCCCC2
InChI:   InChI=1/C25H26N2O4/c1-16-21-19(30-23(16)24(29)27-15-17-8-4-7-13-26-17)9-10-20-22(21)18(28)14-25(31-20)11-5-2-3-6-12-25/h4,7-10,13H,2-3,5-6,11-12,14-15H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.493 g/mol  logS: -6.32482  SlogP: 5.39082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428035  Sterimol/B1: 2.0152  Sterimol/B2: 3.75896  Sterimol/B3: 3.80866
  Sterimol/B4: 7.37739  Sterimol/L: 19.8361 
 
 Surface and Volume Properties
  Accessible surface: 678.838  Positive charged surface: 465.817  Negative charged surface: 207.899  Volume: 396.125
  Hydrophobic surface: 595.127  Hydrophilic surface: 83.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.