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PUBCHEM-ZINC03733464

 MMsINC code: MMs03062250
Type: Ionized
Formula: C16H32N+
SMILES:   [NH2+]1CCC(CC)C1C1CCC(CC1)C(C)(C)C
InChI:   InChI=1/C16H31N/c1-5-12-10-11-17-15(12)13-6-8-14(9-7-13)16(2,3)4/h12-15,17H,5-11H2,1-4H3/p+1/t12-,13-,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.439 g/mol  logS: -4.83771  SlogP: 3.2008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840607  Sterimol/B1: 2.23031  Sterimol/B2: 3.27127  Sterimol/B3: 3.63783
  Sterimol/B4: 6.7045  Sterimol/L: 14.1275 
 
 Surface and Volume Properties
  Accessible surface: 504.148  Positive charged surface: 416.991  Negative charged surface: 87.1571  Volume: 289
  Hydrophobic surface: 400.809  Hydrophilic surface: 103.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03062249
PUBCHEM-ZINC03733464