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CHEMDIV-ZINC06782019

 MMsINC code: MMs01022171
Type: Neutral
Formula: C24H26N2O2
SMILES:   O(CCNC(=O)c1ccc(-n2c3CCCCc3cc2-c2ccccc2)cc1)C
InChI:   InChI=1/C24H26N2O2/c1-28-16-15-25-24(27)19-11-13-21(14-12-19)26-22-10-6-5-9-20(22)17-23(26)18-7-3-2-4-8-18/h2-4,7-8,11-14,17H,5-6,9-10,15-16H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.484 g/mol  logS: -5.31873  SlogP: 4.39924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860442  Sterimol/B1: 2.3801  Sterimol/B2: 5.42865  Sterimol/B3: 6.61067
  Sterimol/B4: 8.19273  Sterimol/L: 17.141 
 
 Surface and Volume Properties
  Accessible surface: 678.819  Positive charged surface: 487.467  Negative charged surface: 191.352  Volume: 381.375
  Hydrophobic surface: 622.954  Hydrophilic surface: 55.865
 
 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.