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PUBCHEM-ZINC05821689

 MMsINC code: MMs03400739
Type: Ionized
Formula: C10H20N+
SMILES:   [NH+](C(CCCC)C)(CC#C)C
InChI:   InChI=1/C10H19N/c1-5-7-8-10(3)11(4)9-6-2/h2,10H,5,7-9H2,1,3-4H3/p+1/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.69017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.277 g/mol  logS: -2.26932  SlogP: 0.713008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14635  Sterimol/B1: 3.10561  Sterimol/B2: 3.65799  Sterimol/B3: 4.2894
  Sterimol/B4: 5.8717  Sterimol/L: 11.8958 
 
 Surface and Volume Properties
  Accessible surface: 413.099  Positive charged surface: 295.858  Negative charged surface: 117.24  Volume: 199.25
  Hydrophobic surface: 334.208  Hydrophilic surface: 78.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03400738
PUBCHEM-ZINC05821689