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COMGENEX-ZINC06723914

 MMsINC code: MMs01194655
Type: Neutral
Formula: C18H21F2N3O
SMILES:   Fc1cc(ccc1F)Cn1ccnc1CN(C(=O)C1CC1)C(C)C
InChI:   InChI=1/C18H21F2N3O/c1-12(2)23(18(24)14-4-5-14)11-17-21-7-8-22(17)10-13-3-6-15(19)16(20)9-13/h3,6-9,12,14H,4-5,10-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.382 g/mol  logS: -3.07621  SlogP: 3.8894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245523  Sterimol/B1: 3.25178  Sterimol/B2: 3.86554  Sterimol/B3: 4.69078
  Sterimol/B4: 7.08995  Sterimol/L: 14.0008 
 
 Surface and Volume Properties
  Accessible surface: 558.846  Positive charged surface: 345.966  Negative charged surface: 212.88  Volume: 318
  Hydrophobic surface: 444.592  Hydrophilic surface: 114.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.