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CHEMBRIDGE-ZINC04889111

 MMsINC code: MMs00808754
Type: Neutral
Formula: C26H32N4O
SMILES:   Oc1cc(N(CC)CC)ccc1\C=N\N1CCN(CC1)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C26H32N4O/c1-3-29(4-2)24-13-12-22(26(31)18-24)19-27-30-16-14-28(15-17-30)20-23-10-7-9-21-8-5-6-11-25(21)23/h5-13,18-19,31H,3-4,14-17,20H2,1-2H3/b27-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.569 g/mol  logS: -5.17102  SlogP: 4.8097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432643  Sterimol/B1: 2.75776  Sterimol/B2: 2.94071  Sterimol/B3: 5.45989
  Sterimol/B4: 6.43539  Sterimol/L: 20.5886 
 
 Surface and Volume Properties
  Accessible surface: 739.784  Positive charged surface: 524.983  Negative charged surface: 207.238  Volume: 435.5
  Hydrophobic surface: 617.761  Hydrophilic surface: 122.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00808755
CHEMBRIDGE-ZINC04889111