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OTAVA-ZINC01775564

 MMsINC code: MMs02562039
Type: Neutral
Formula: C26H26N4
SMILES:   n1c(nc2c(cccc2)c1Nc1ccc(N2CCCCC2)cc1)-c1cc(ccc1)C
InChI:   InChI=1/C26H26N4/c1-19-8-7-9-20(18-19)25-28-24-11-4-3-10-23(24)26(29-25)27-21-12-14-22(15-13-21)30-16-5-2-6-17-30/h3-4,7-15,18H,2,5-6,16-17H2,1H3,(H,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.522 g/mol  logS: -7.90714  SlogP: 6.33912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226117  Sterimol/B1: 2.39479  Sterimol/B2: 3.07888  Sterimol/B3: 3.22894
  Sterimol/B4: 11.6929  Sterimol/L: 17.276 
 
 Surface and Volume Properties
  Accessible surface: 676.975  Positive charged surface: 430.415  Negative charged surface: 237.208  Volume: 400.875
  Hydrophobic surface: 625.201  Hydrophilic surface: 51.774
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.