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CHEMDIV-ZINC04910479

 MMsINC code: MMs00964355
Type: Neutral
Formula: C26H31N3O
SMILES:   O=C(NC1CCCC(C)C1C)c1cc(nc2c1cccc2)Nc1ccc(cc1)CC
InChI:   InChI=1/C26H31N3O/c1-4-19-12-14-20(15-13-19)27-25-16-22(21-9-5-6-10-24(21)28-25)26(30)29-23-11-7-8-17(2)18(23)3/h5-6,9-10,12-18,23H,4,7-8,11H2,1-3H3,(H,27,28)(H,29,30)/t17-,18-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.554 g/mol  logS: -7.2284  SlogP: 6.09527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344107  Sterimol/B1: 2.64985  Sterimol/B2: 2.65299  Sterimol/B3: 4.7007
  Sterimol/B4: 9.41077  Sterimol/L: 20.2839 
 
 Surface and Volume Properties
  Accessible surface: 710.071  Positive charged surface: 464.979  Negative charged surface: 239.845  Volume: 417.125
  Hydrophobic surface: 590.587  Hydrophilic surface: 119.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.