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CHEMDIV-ZINC05021880

 MMsINC code: MMs00979312
Type: Tautomer
Formula: C25H26F2N2
SMILES:   Fc1cc(ccc1)C1N(CCCN1Cc1ccc(F)cc1)Cc1ccc(cc1)C
InChI:   InChI=1/C25H26F2N2/c1-19-6-8-20(9-7-19)17-28-14-3-15-29(18-21-10-12-23(26)13-11-21)25(28)22-4-2-5-24(27)16-22/h2,4-13,16,25H,3,14-15,17-18H2,1H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.493 g/mol  logS: -5.98524  SlogP: 6.30822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16803  Sterimol/B1: 2.86875  Sterimol/B2: 4.29413  Sterimol/B3: 6.03331
  Sterimol/B4: 7.63328  Sterimol/L: 17.2048 
 
 Surface and Volume Properties
  Accessible surface: 657.231  Positive charged surface: 391.801  Negative charged surface: 265.43  Volume: 391.625
  Hydrophobic surface: 647.029  Hydrophilic surface: 10.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00979311
CHEMDIV-ZINC05021880