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CHEMDIV-ZINC05021897

 MMsINC code: MMs00979341
Type: Neutral
Formula: C26H31FN2+2
SMILES:   Fc1ccc(cc1)C[NH+]1CCC[NH+](Cc2cc(ccc2)C)C1c1ccccc1C
InChI:   InChI=1/C26H29FN2/c1-20-7-5-9-23(17-20)19-29-16-6-15-28(18-22-11-13-24(27)14-12-22)26(29)25-10-4-3-8-21(25)2/h3-5,7-14,17,26H,6,15-16,18-19H2,1-2H3/p+2/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.546 g/mol  logS: -6.1154  SlogP: 3.64334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.73735  Sterimol/B1: 5.16558  Sterimol/B2: 5.41347  Sterimol/B3: 6.39027
  Sterimol/B4: 7.34834  Sterimol/L: 12.0411 
 
 Surface and Volume Properties
  Accessible surface: 630.398  Positive charged surface: 405.557  Negative charged surface: 224.841  Volume: 417.75
  Hydrophobic surface: 608.647  Hydrophilic surface: 21.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs00979342
CHEMDIV-ZINC05021897