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CHEMDIV-ZINC04910427

 MMsINC code: MMs00964331
Type: Neutral
Formula: C26H31N3O
SMILES:   O=C(NC1CCCCCCC1)c1cc(nc2c1cccc2)Nc1ccc(cc1)CC
InChI:   InChI=1/C26H31N3O/c1-2-19-14-16-21(17-15-19)27-25-18-23(22-12-8-9-13-24(22)29-25)26(30)28-20-10-6-4-3-5-7-11-20/h8-9,12-18,20H,2-7,10-11H2,1H3,(H,27,29)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.554 g/mol  logS: -7.54185  SlogP: 6.38347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397448  Sterimol/B1: 2.55158  Sterimol/B2: 2.92391  Sterimol/B3: 4.92469
  Sterimol/B4: 8.69531  Sterimol/L: 20.6973 
 
 Surface and Volume Properties
  Accessible surface: 709.483  Positive charged surface: 470.052  Negative charged surface: 234.185  Volume: 412.25
  Hydrophobic surface: 626.094  Hydrophilic surface: 83.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.