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PUBCHEM-ZINC06069488

 MMsINC code: MMs03522392
Type: Neutral
Formula: C26H26N4O
SMILES:   O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)c(c1c(c3)c(ncc1)NCCCN)C
InChI:   InChI=1/C26H26N4O/c1-17-20-10-13-29-26(28-12-5-11-27)23(20)15-22-21-14-19(8-9-24(21)30-25(17)22)31-16-18-6-3-2-4-7-18/h2-4,6-10,13-15,30H,5,11-12,16,27H2,1H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.521 g/mol  logS: -6.1208  SlogP: 5.78382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253129  Sterimol/B1: 2.08786  Sterimol/B2: 3.58513  Sterimol/B3: 3.66519
  Sterimol/B4: 13.0111  Sterimol/L: 18.2014 
 
 Surface and Volume Properties
  Accessible surface: 750.462  Positive charged surface: 483.101  Negative charged surface: 244.27  Volume: 415.375
  Hydrophobic surface: 632.506  Hydrophilic surface: 117.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03522393
PUBCHEM-ZINC06069488