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CHEMDIV-ZINC06943314

 MMsINC code: MMs01066974
Type: Ionized
Formula: C22H31N4O+
SMILES:   O=C(NC1CCCC1)c1cnn(c1C1CC[NH2+]CC1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C22H30N4O/c1-15-7-8-19(13-16(15)2)26-21(17-9-11-23-12-10-17)20(14-24-26)22(27)25-18-5-3-4-6-18/h7-8,13-14,17-18,23H,3-6,9-12H2,1-2H3,(H,25,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.517 g/mol  logS: -3.94612  SlogP: 2.60234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847849  Sterimol/B1: 2.80721  Sterimol/B2: 4.62612  Sterimol/B3: 4.876
  Sterimol/B4: 6.36491  Sterimol/L: 17.1976 
 
 Surface and Volume Properties
  Accessible surface: 654.464  Positive charged surface: 496.339  Negative charged surface: 158.124  Volume: 383.875
  Hydrophobic surface: 590.295  Hydrophilic surface: 64.169
 
 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:


MMs01066973
CHEMDIV-ZINC06943314