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CHEMDIV-ZINC06807041

 MMsINC code: MMs01034505
Type: Ionized
Formula: C22H29N6O+
SMILES:   O=C(NCCC[NH+]1CCN(CC1)C)c1cnn(c1-n1cccc1)-c1ccccc1
InChI:   InChI=1/C22H28N6O/c1-25-14-16-26(17-15-25)11-7-10-23-21(29)20-18-24-28(19-8-3-2-4-9-19)22(20)27-12-5-6-13-27/h2-6,8-9,12-13,18H,7,10-11,14-17H2,1H3,(H,23,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.515 g/mol  logS: -2.27927  SlogP: 0.6132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576206  Sterimol/B1: 2.43296  Sterimol/B2: 4.04683  Sterimol/B3: 6.52472
  Sterimol/B4: 6.6869  Sterimol/L: 21.4834 
 
 Surface and Volume Properties
  Accessible surface: 711.64  Positive charged surface: 521.018  Negative charged surface: 190.622  Volume: 401.125
  Hydrophobic surface: 610.578  Hydrophilic surface: 101.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01034504
CHEMDIV-ZINC06807041