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NIH-ZINC04093235

 MMsINC code: MMs02530886
Type: Neutral
Formula: C24H26FN7O
SMILES:   Fc1ccccc1N1CCN(CC1)C(c1cc2c(nccc2)cc1)c1nnnn1CCOC
InChI:   InChI=1/C24H26FN7O/c1-33-16-15-32-24(27-28-29-32)23(19-8-9-21-18(17-19)5-4-10-26-21)31-13-11-30(12-14-31)22-7-3-2-6-20(22)25/h2-10,17,23H,11-16H2,1H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.518 g/mol  logS: -3.59739  SlogP: 3.2803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10323  Sterimol/B1: 2.78763  Sterimol/B2: 3.24597  Sterimol/B3: 6.52043
  Sterimol/B4: 9.34853  Sterimol/L: 18.0033 
 
 Surface and Volume Properties
  Accessible surface: 704.822  Positive charged surface: 455.473  Negative charged surface: 212.321  Volume: 419.75
  Hydrophobic surface: 629.76  Hydrophilic surface: 75.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02530887
NIH-ZINC04093235