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PUBCHEM-ZINC04988024

 MMsINC code: MMs03187935
Type: Ionized
Formula: C15H27N2+
SMILES:   [NH+]1(CCN(CC1)C)CC=1CCC(CC=1)C(C)=C
InChI:   InChI=1/C15H26N2/c1-13(2)15-6-4-14(5-7-15)12-17-10-8-16(3)9-11-17/h4,15H,1,5-12H2,2-3H3/p+1/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.395 g/mol  logS: -2.29099  SlogP: 1.1193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823071  Sterimol/B1: 1.969  Sterimol/B2: 3.38273  Sterimol/B3: 4.13345
  Sterimol/B4: 5.94228  Sterimol/L: 16.2907 
 
 Surface and Volume Properties
  Accessible surface: 512.791  Positive charged surface: 430.017  Negative charged surface: 82.7737  Volume: 274
  Hydrophobic surface: 446.646  Hydrophilic surface: 66.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03187934
PUBCHEM-ZINC04988024