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PUBCHEM-ZINC03708015

 MMsINC code: MMs03052440
Type: Ionized
Formula: C17H23N4+
SMILES:   [NH+]1(CC(CCC1)c1[nH]nc2NCCc12)Cc1ccccc1
InChI:   InChI=1/C17H22N4/c1-2-5-13(6-3-1)11-21-10-4-7-14(12-21)16-15-8-9-18-17(15)20-19-16/h1-3,5-6,14H,4,7-12H2,(H2,18,19,20)/p+1/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.399 g/mol  logS: -2.3688  SlogP: 1.60657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781754  Sterimol/B1: 3.25088  Sterimol/B2: 3.46094  Sterimol/B3: 3.84646
  Sterimol/B4: 5.71884  Sterimol/L: 16.4346 
 
 Surface and Volume Properties
  Accessible surface: 548.692  Positive charged surface: 419.99  Negative charged surface: 128.702  Volume: 295.375
  Hydrophobic surface: 419.651  Hydrophilic surface: 129.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs03052439
PUBCHEM-ZINC03708015