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PUBCHEM-ZINC05032461

 MMsINC code: MMs03191079
Type: Neutral
Formula: C24H25F3N2
SMILES:   FC(F)(F)c1ccccc1CN1C2CCCc3c2n(CCC1)c1c3cc(cc1)C
InChI:   InChI=1/C24H25F3N2/c1-16-10-11-21-19(14-16)18-7-4-9-22-23(18)29(21)13-5-12-28(22)15-17-6-2-3-8-20(17)24(25,26)27/h2-3,6,8,10-11,14,22H,4-5,7,9,12-13,15H2,1H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.472 g/mol  logS: -5.82955  SlogP: 7.19159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18801  Sterimol/B1: 3.91972  Sterimol/B2: 4.00124  Sterimol/B3: 5.94812
  Sterimol/B4: 6.41243  Sterimol/L: 16.6726 
 
 Surface and Volume Properties
  Accessible surface: 605.717  Positive charged surface: 367.41  Negative charged surface: 232.675  Volume: 373.125
  Hydrophobic surface: 532.713  Hydrophilic surface: 73.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules


MMs03191080
PUBCHEM-ZINC05032461