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NCID-ZINC04366990

 MMsINC code: MMs02384396
Type: Neutral
Formula: C26H33NO2
SMILES:   O(C(=O)C)C1CCC2C3C(CCC12C)C1(C(=CC(C=C1)c1ncccc1)CC3)C
InChI:   InChI=1/C26H33NO2/c1-17(28)29-24-10-9-21-20-8-7-19-16-18(23-6-4-5-15-27-23)11-13-25(19,2)22(20)12-14-26(21,24)3/h4-6,11,13,15-16,18,20-22,24H,7-10,12,14H2,1-3H3/t18-,20-,21+,22-,24-,25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.555 g/mol  logS: -5.77163  SlogP: 5.8357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860353  Sterimol/B1: 2.43155  Sterimol/B2: 2.93189  Sterimol/B3: 5.03008
  Sterimol/B4: 6.44659  Sterimol/L: 19.396 
 
 Surface and Volume Properties
  Accessible surface: 640.598  Positive charged surface: 443.748  Negative charged surface: 196.85  Volume: 401.875
  Hydrophobic surface: 542.931  Hydrophilic surface: 97.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.