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ENAMINE-ZINC03310793

 MMsINC code: MMs01363799
Type: Ionized
Formula: C16H25N4O+
SMILES:   o1c(nnc1CNCC(C[NH+](C)C)(C)C)-c1ccccc1
InChI:   InChI=1/C16H24N4O/c1-16(2,12-20(3)4)11-17-10-14-18-19-15(21-14)13-8-6-5-7-9-13/h5-9,17H,10-12H2,1-4H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.403 g/mol  logS: -3.40304  SlogP: 1.2633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579995  Sterimol/B1: 1.97937  Sterimol/B2: 3.82695  Sterimol/B3: 5.17404
  Sterimol/B4: 5.25284  Sterimol/L: 17.7189 
 
 Surface and Volume Properties
  Accessible surface: 584.804  Positive charged surface: 421.635  Negative charged surface: 163.169  Volume: 310.875
  Hydrophobic surface: 424.705  Hydrophilic surface: 160.099
 
 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:


MMs01363798
ENAMINE-ZINC03310793