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CHEMDIV-ZINC03046137

 MMsINC code: MMs00907758
Type: Neutral
Formula: C25H28N2O
SMILES:   O=C(NC1CCC(CC1)C)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C25H28N2O/c1-16-8-12-20(13-9-16)26-25(28)22-15-24(19-11-10-17(2)18(3)14-19)27-23-7-5-4-6-21(22)23/h4-7,10-11,14-16,20H,8-9,12-13H2,1-3H3,(H,26,28)/t16-,20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.512 g/mol  logS: -7.44893  SlogP: 5.82714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283642  Sterimol/B1: 2.34663  Sterimol/B2: 3.52292  Sterimol/B3: 3.61481
  Sterimol/B4: 11.678  Sterimol/L: 18.1455 
 
 Surface and Volume Properties
  Accessible surface: 676.794  Positive charged surface: 427.92  Negative charged surface: 238.833  Volume: 386.375
  Hydrophobic surface: 611.919  Hydrophilic surface: 64.875
 
 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.