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COMGENEX-ZINC06689395

 MMsINC code: MMs01184514
Type: Neutral
Formula: C17H20FN3O
SMILES:   Fc1ccc(cc1)Cn1ccnc1CN(C(=O)CC)C1CC1
InChI:   InChI=1/C17H20FN3O/c1-2-17(22)21(15-7-8-15)12-16-19-9-10-20(16)11-13-3-5-14(18)6-4-13/h3-6,9-10,15H,2,7-8,11-12H2,1H3

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Potential Energy
Epot(MMFF94)=88.7242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.365 g/mol  logS: -2.57946  SlogP: 3.5043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173311  Sterimol/B1: 3.30849  Sterimol/B2: 3.92369  Sterimol/B3: 4.89324
  Sterimol/B4: 7.14565  Sterimol/L: 14.486 
 
 Surface and Volume Properties
  Accessible surface: 544.142  Positive charged surface: 344.706  Negative charged surface: 199.436  Volume: 298.25
  Hydrophobic surface: 431.446  Hydrophilic surface: 112.696
 
 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.