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ENAMINE-ZINC06647567

 MMsINC code: MMs01689495
Type: Neutral
Formula: C22H18FN5O
SMILES:   Fc1ccccc1Nc1ncccc1C(=O)Nc1n(ncc1)Cc1ccccc1
InChI:   InChI=1/C22H18FN5O/c23-18-10-4-5-11-19(18)26-21-17(9-6-13-24-21)22(29)27-20-12-14-25-28(20)15-16-7-2-1-3-8-16/h1-14H,15H2,(H,24,26)(H,27,29)

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Potential Energy
Epot(MMFF94)=141.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.418 g/mol  logS: -4.7325  SlogP: 4.7278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582922  Sterimol/B1: 2.33125  Sterimol/B2: 4.01375  Sterimol/B3: 5.43299
  Sterimol/B4: 7.67357  Sterimol/L: 18.4168 
 
 Surface and Volume Properties
  Accessible surface: 645.504  Positive charged surface: 377.657  Negative charged surface: 267.847  Volume: 362.875
  Hydrophobic surface: 583.914  Hydrophilic surface: 61.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.