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CHEMBRIDGE-ZINC02489916

 MMsINC code: MMs00710735
Type: Tautomer
Formula: C18H36N3+3
SMILES:   [NH+](Cc1cc(ccc1)C)(CCC[NH+](C)C)CCC[NH+](C)C
InChI:   InChI=1/C18H33N3/c1-17-9-6-10-18(15-17)16-21(13-7-11-19(2)3)14-8-12-20(4)5/h6,9-10,15H,7-8,11-14,16H2,1-5H3/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.507 g/mol  logS: -1.8564  SlogP: -1.28448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659224  Sterimol/B1: 2.55383  Sterimol/B2: 2.82632  Sterimol/B3: 3.73411
  Sterimol/B4: 9.57071  Sterimol/L: 16.9932 
 
 Surface and Volume Properties
  Accessible surface: 637.017  Positive charged surface: 555.202  Negative charged surface: 81.815  Volume: 355.125
  Hydrophobic surface: 500.4  Hydrophilic surface: 136.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs00710734
CHEMBRIDGE-ZINC02489916