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CHEMBRIDGE-ZINC02498283

 MMsINC code: MMs00711713
Type: Tautomer
Formula: C16H32N2+2
SMILES:   [NH+]1(CC[NH+](CC1)C\C=C(/CCC=C(C)C)\C)CC
InChI:   InChI=1/C16H30N2/c1-5-17-11-13-18(14-12-17)10-9-16(4)8-6-7-15(2)3/h7,9H,5-6,8,10-14H2,1-4H3/p+2/b16-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.446 g/mol  logS: -2.82448  SlogP: 0.4824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199551  Sterimol/B1: 2.49646  Sterimol/B2: 4.4481  Sterimol/B3: 5.15243
  Sterimol/B4: 6.93445  Sterimol/L: 13.9763 
 
 Surface and Volume Properties
  Accessible surface: 524.369  Positive charged surface: 417.763  Negative charged surface: 106.606  Volume: 308.25
  Hydrophobic surface: 441.038  Hydrophilic surface: 83.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs00711712
CHEMBRIDGE-ZINC02498283