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CHEMBRIDGE-ZINC01112937

 MMsINC code: MMs00662372
Type: Neutral
Formula: C25H26N2O
SMILES:   O=C(NCCC=1CCCCC=1)c1cc(nc2c1cccc2)-c1ccccc1C
InChI:   InChI=1/C25H26N2O/c1-18-9-5-6-12-20(18)24-17-22(21-13-7-8-14-23(21)27-24)25(28)26-16-15-19-10-3-2-4-11-19/h5-10,12-14,17H,2-4,11,15-16H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.496 g/mol  logS: -6.956  SlogP: 5.83052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516695  Sterimol/B1: 2.42541  Sterimol/B2: 4.98566  Sterimol/B3: 5.73298
  Sterimol/B4: 8.05093  Sterimol/L: 17.6677 
 
 Surface and Volume Properties
  Accessible surface: 682.264  Positive charged surface: 435.504  Negative charged surface: 238.177  Volume: 384.125
  Hydrophobic surface: 622.188  Hydrophilic surface: 60.076
 
 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.