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PUBCHEM-ZINC06302427

 MMsINC code: MMs03667787
Type: Neutral
Formula: C27H28N2O
SMILES:   O=C(N(C\C=C\c1ccccc1)C1CCCc2c1cccc2)Nc1cc(ccc1)C
InChI:   InChI=1/C27H28N2O/c1-21-10-7-16-24(20-21)28-27(30)29(19-9-13-22-11-3-2-4-12-22)26-18-8-15-23-14-5-6-17-25(23)26/h2-7,9-14,16-17,20,26H,8,15,18-19H2,1H3,(H,28,30)/b13-9+/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.534 g/mol  logS: -6.7386  SlogP: 6.71539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116823  Sterimol/B1: 3.92024  Sterimol/B2: 4.46918  Sterimol/B3: 5.19324
  Sterimol/B4: 7.09682  Sterimol/L: 17.9447 
 
 Surface and Volume Properties
  Accessible surface: 692.312  Positive charged surface: 418.468  Negative charged surface: 273.844  Volume: 414.75
  Hydrophobic surface: 665.31  Hydrophilic surface: 27.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.