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CHEMDIV-ZINC05053995

 MMsINC code: MMs00983899
Type: Neutral
Formula: C26H30N2O3
SMILES:   O(C(=O)c1c(C)c(n(CC(=O)NCCCc2ccccc2)c1C)-c1ccccc1)CC
InChI:   InChI=1/C26H30N2O3/c1-4-31-26(30)24-19(2)25(22-15-9-6-10-16-22)28(20(24)3)18-23(29)27-17-11-14-21-12-7-5-8-13-21/h5-10,12-13,15-16H,4,11,14,17-18H2,1-3H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.537 g/mol  logS: -5.5038  SlogP: 4.96401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513968  Sterimol/B1: 2.12088  Sterimol/B2: 2.34669  Sterimol/B3: 6.15988
  Sterimol/B4: 11.3642  Sterimol/L: 20.4893 
 
 Surface and Volume Properties
  Accessible surface: 765.208  Positive charged surface: 480.74  Negative charged surface: 284.468  Volume: 430.375
  Hydrophobic surface: 671.967  Hydrophilic surface: 93.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.