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CHEMBLOCK-ZINC04694424

 MMsINC code: MMs00570230
Type: Neutral
Formula: C27H31NO2
SMILES:   O(CCNC(=O)c1ccccc1CCc1ccccc1)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C27H31NO2/c1-20(2)24-16-13-21(3)19-26(24)30-18-17-28-27(29)25-12-8-7-11-23(25)15-14-22-9-5-4-6-10-22/h4-13,16,19-20H,14-15,17-18H2,1-3H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.55 g/mol  logS: -7.53186  SlogP: 5.71236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118802  Sterimol/B1: 2.39417  Sterimol/B2: 3.84827  Sterimol/B3: 7.92638
  Sterimol/B4: 8.51295  Sterimol/L: 19.376 
 
 Surface and Volume Properties
  Accessible surface: 746.655  Positive charged surface: 476.293  Negative charged surface: 270.362  Volume: 427.875
  Hydrophobic surface: 691.318  Hydrophilic surface: 55.337
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.