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PUBCHEM-ZINC03733465

 MMsINC code: MMs03062252
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2609 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: 0.134129  Sterimol/B1: 2.54699  Sterimol/B2: 3.57683  Sterimol/B3: 4.00193
  Sterimol/B4: 6.52217  Sterimol/L: 13.9727 
 
 Surface and Volume Properties
  Accessible surface: 503.549  Positive charged surface: 415.08  Negative charged surface: 88.4689  Volume: 287.125
  Hydrophobic surface: 400.838  Hydrophilic surface: 102.711
 
 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:


MMs03062251
PUBCHEM-ZINC03733465