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CHEMBRIDGE-ZINC00995271

 MMsINC code: MMs00650945
Type: Neutral
Formula: C25H28N2O
SMILES:   O=C(N1CC(CC(C1)C)C)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C25H28N2O/c1-16-11-17(2)15-27(14-16)25(28)22-13-24(20-10-9-18(3)19(4)12-20)26-23-8-6-5-7-21(22)23/h5-10,12-13,16-17H,11,14-15H2,1-4H3/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.512 g/mol  logS: -6.51427  SlogP: 5.63674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925211  Sterimol/B1: 2.51502  Sterimol/B2: 3.53041  Sterimol/B3: 5.29446
  Sterimol/B4: 10.3768  Sterimol/L: 16.8134 
 
 Surface and Volume Properties
  Accessible surface: 666.172  Positive charged surface: 417.914  Negative charged surface: 239.339  Volume: 388.875
  Hydrophobic surface: 580.42  Hydrophilic surface: 85.752
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.