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CHEMDIV-ZINC05021896

 MMsINC code: MMs00979340
Type: Tautomer
Formula: C25H26F2N2
SMILES:   Fc1cc(ccc1)C1N(CCCN1Cc1ccc(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/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5223 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: 0.147953  Sterimol/B1: 3.20877  Sterimol/B2: 4.03271  Sterimol/B3: 4.52979
  Sterimol/B4: 8.70508  Sterimol/L: 16.8182 
 
 Surface and Volume Properties
  Accessible surface: 647.67  Positive charged surface: 388.919  Negative charged surface: 258.751  Volume: 390.125
  Hydrophobic surface: 637.928  Hydrophilic surface: 9.742
 
 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:


MMs00979339
CHEMDIV-ZINC05021896