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CHEMDIV-ZINC06807052

 MMsINC code: MMs01034525
Type: Ionized
Formula: C26H28N5O+
SMILES:   O=C(NCCC[NH+]1CCc2c(C1)cccc2)c1cnn(c1-n1cccc1)-c1ccccc1
InChI:   InChI=1/C26H27N5O/c32-25(27-14-8-15-29-18-13-21-9-4-5-10-22(21)20-29)24-19-28-31(23-11-2-1-3-12-23)26(24)30-16-6-7-17-30/h1-7,9-12,16-17,19H,8,13-15,18,20H2,(H,27,32)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.544 g/mol  logS: -4.18431  SlogP: 2.69047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819275  Sterimol/B1: 3.61436  Sterimol/B2: 5.42432  Sterimol/B3: 5.4475
  Sterimol/B4: 6.94126  Sterimol/L: 21.5126 
 
 Surface and Volume Properties
  Accessible surface: 755.179  Positive charged surface: 485.274  Negative charged surface: 269.906  Volume: 433
  Hydrophobic surface: 661.639  Hydrophilic surface: 93.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01034524
CHEMDIV-ZINC06807052