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CHEMDIV-ZINC04910219

 MMsINC code: MMs00964237
Type: Neutral
Formula: C26H31N3O
SMILES:   O=C(NC1CCCCCCC1)c1cc(nc2c1cccc2)Nc1ccccc1CC
InChI:   InChI=1/C26H31N3O/c1-2-19-12-8-10-16-23(19)28-25-18-22(21-15-9-11-17-24(21)29-25)26(30)27-20-13-6-4-3-5-7-14-20/h8-12,15-18,20H,2-7,13-14H2,1H3,(H,27,30)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.554 g/mol  logS: -7.2284  SlogP: 6.38347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464164  Sterimol/B1: 2.3992  Sterimol/B2: 3.79568  Sterimol/B3: 4.06408
  Sterimol/B4: 11.2709  Sterimol/L: 18.6417 
 
 Surface and Volume Properties
  Accessible surface: 701.767  Positive charged surface: 452.691  Negative charged surface: 243.506  Volume: 414
  Hydrophobic surface: 633.496  Hydrophilic surface: 68.271
 
 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.