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CHEMBRIDGE-ZINC01092488

 MMsINC code: MMs00660040
Type: Neutral
Formula: C27H23NO2
SMILES:   O=C1N(C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)CC)c1cc(ccc1)C
InChI:   InChI=1/C27H23NO2/c1-3-27-20-13-6-4-11-18(20)22(19-12-5-7-14-21(19)27)23-24(27)26(30)28(25(23)29)17-10-8-9-16(2)15-17/h4-15,22-24H,3H2,1-2H3/t22-,23-,24-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.486 g/mol  logS: -6.68711  SlogP: 4.95582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238133  Sterimol/B1: 2.44484  Sterimol/B2: 5.59952  Sterimol/B3: 5.64973
  Sterimol/B4: 8.5447  Sterimol/L: 15.3831 
 
 Surface and Volume Properties
  Accessible surface: 624.572  Positive charged surface: 347.886  Negative charged surface: 276.686  Volume: 380.75
  Hydrophobic surface: 557.032  Hydrophilic surface: 67.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.