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CHEMDIV-ZINC03029456

 MMsINC code: MMs00904963
Type: Neutral
Formula: C26H31FN2+2
SMILES:   Fc1ccc(cc1)C[NH+]1CCC[NH+](Cc2ccc(cc2)C)C1c1cc(ccc1)C
InChI:   InChI=1/C26H29FN2/c1-20-7-9-22(10-8-20)18-28-15-4-16-29(19-23-11-13-25(27)14-12-23)26(28)24-6-3-5-21(2)17-24/h3,5-14,17,26H,4,15-16,18-19H2,1-2H3/p+2/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1969 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: 0.135156  Sterimol/B1: 3.34584  Sterimol/B2: 3.88959  Sterimol/B3: 4.92666
  Sterimol/B4: 8.866  Sterimol/L: 18.322 
 
 Surface and Volume Properties
  Accessible surface: 695.733  Positive charged surface: 449.73  Negative charged surface: 246.003  Volume: 418.25
  Hydrophobic surface: 675.794  Hydrophilic surface: 19.939
 
 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


MMs00904964
CHEMDIV-ZINC03029456