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IFLAB-ZINC04315342

 MMsINC code: MMs02039474
Type: Ionized
Formula: C17H25N4O+
SMILES:   O=C(NC(C)C)C[NH+]1CC(CCC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C17H24N4O/c1-12(2)18-16(22)11-21-9-5-6-13(10-21)17-19-14-7-3-4-8-15(14)20-17/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3,(H,18,22)(H,19,20)/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.414 g/mol  logS: -2.79886  SlogP: 0.8498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411578  Sterimol/B1: 2.357  Sterimol/B2: 2.85962  Sterimol/B3: 3.8511
  Sterimol/B4: 6.86912  Sterimol/L: 18.845 
 
 Surface and Volume Properties
  Accessible surface: 599.449  Positive charged surface: 432.92  Negative charged surface: 166.528  Volume: 314.75
  Hydrophobic surface: 466.709  Hydrophilic surface: 132.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs02039473
IFLAB-ZINC04315342