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ENAMINE-ZINC05524956

 MMsINC code: MMs01620231
Type: Neutral
Formula: C26H24N4O
SMILES:   O=C(N1C2C(c3cc(ccc13)C)CN(CC2)C)c1c2nc3c(nc2ccc1)cccc3
InChI:   InChI=1/C26H24N4O/c1-16-10-11-23-18(14-16)19-15-29(2)13-12-24(19)30(23)26(31)17-6-5-9-22-25(17)28-21-8-4-3-7-20(21)27-22/h3-11,14,19,24H,12-13,15H2,1-2H3/t19-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.505 g/mol  logS: -5.14441  SlogP: 4.53952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116149  Sterimol/B1: 2.2248  Sterimol/B2: 2.52226  Sterimol/B3: 5.74941
  Sterimol/B4: 9.92408  Sterimol/L: 17.3696 
 
 Surface and Volume Properties
  Accessible surface: 662.737  Positive charged surface: 449.213  Negative charged surface: 213.524  Volume: 399.25
  Hydrophobic surface: 594.702  Hydrophilic surface: 68.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01620232
ENAMINE-ZINC05524956