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NCID-ZINC01723490

 MMsINC code: MMs02347760
Type: Ionized
Formula: C15H33N3+2
SMILES:   [NH+]1(CCCCC1)CC(NC)CC[NH+]1CCCCC1
InChI:   InChI=1/C15H31N3/c1-16-15(14-18-11-6-3-7-12-18)8-13-17-9-4-2-5-10-17/h15-16H,2-14H2,1H3/p+2/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.45 g/mol  logS: -0.81455  SlogP: -0.8979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695271  Sterimol/B1: 2.41485  Sterimol/B2: 3.15806  Sterimol/B3: 4.01535
  Sterimol/B4: 6.09564  Sterimol/L: 16.809 
 
 Surface and Volume Properties
  Accessible surface: 546.304  Positive charged surface: 496.933  Negative charged surface: 49.3712  Volume: 298
  Hydrophobic surface: 492.033  Hydrophilic surface: 54.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs02347758
NCID-ZINC01723490