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KEYORGANICS-ZINC04003078

 MMsINC code: MMs02115746
Type: Neutral
Formula: C25H25FN4O
SMILES:   Fc1ccccc1N1CCN(CC1)Cc1n2c(nc1-c1ccc(OC)cc1)C=CC=C2
InChI:   InChI=1/C25H25FN4O/c1-31-20-11-9-19(10-12-20)25-23(30-13-5-4-8-24(30)27-25)18-28-14-16-29(17-15-28)22-7-3-2-6-21(22)26/h2-13H,14-18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.5 g/mol  logS: -5.25122  SlogP: 4.7839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106218  Sterimol/B1: 2.52331  Sterimol/B2: 3.95923  Sterimol/B3: 4.23056
  Sterimol/B4: 13.3011  Sterimol/L: 16.2273 
 
 Surface and Volume Properties
  Accessible surface: 680.239  Positive charged surface: 437.875  Negative charged surface: 242.364  Volume: 406.625
  Hydrophobic surface: 637.935  Hydrophilic surface: 42.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02115747
KEYORGANICS-ZINC04003078