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CHEMDIV-ZINC06936591

 MMsINC code: MMs01064849
Type: Ionized
Formula: C23H38N7O+
SMILES:   O=C(NCCC[NH+](CC)CC)C1CCN(CC1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C23H37N7O/c1-3-28(4-2)13-8-12-24-23(31)18-10-15-29(16-11-18)21-20-22(26-17-25-21)30-14-7-5-6-9-19(30)27-20/h17-18H,3-16H2,1-2H3,(H,24,31)/p+1

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Potential Energy
Epot(MMFF94)=41.2121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.605 g/mol  logS: -3.43674  SlogP: 1.46647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071414  Sterimol/B1: 2.61501  Sterimol/B2: 3.05538  Sterimol/B3: 6.33296
  Sterimol/B4: 8.50123  Sterimol/L: 20.6566 
 
 Surface and Volume Properties
  Accessible surface: 782.088  Positive charged surface: 666.989  Negative charged surface: 115.099  Volume: 444.875
  Hydrophobic surface: 602.918  Hydrophilic surface: 179.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01064848
CHEMDIV-ZINC06936591