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CHEMDIV-ZINC05021896

 MMsINC code: MMs00979339
Type: Neutral
Formula: C25H28F2N2+2
SMILES:   Fc1cc(ccc1)C1[NH+](CCC[NH+]1Cc1ccc(F)cc1)Cc1cc(ccc1)C
InChI:   InChI=1/C25H26F2N2/c1-19-5-2-6-21(15-19)18-29-14-4-13-28(17-20-9-11-23(26)12-10-20)25(29)22-7-3-8-24(27)16-22/h2-3,5-12,15-16,25H,4,13-14,17-18H2,1H3/p+2/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.509 g/mol  logS: -5.93646  SlogP: 3.47402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114246  Sterimol/B1: 3.01832  Sterimol/B2: 3.8825  Sterimol/B3: 4.44143
  Sterimol/B4: 9.08193  Sterimol/L: 17.8042 
 
 Surface and Volume Properties
  Accessible surface: 674.749  Positive charged surface: 409.742  Negative charged surface: 265.007  Volume: 401.625
  Hydrophobic surface: 655.06  Hydrophilic surface: 19.689
 
 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


MMs00979340
CHEMDIV-ZINC05021896