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COMGENEX-ZINC06689885

 MMsINC code: MMs01185070
Type: Neutral
Formula: C22H29FN4O2
SMILES:   Fc1ccccc1Cn1ccnc1CN(C(=O)C1CCC1)CCN1CCOCC1
InChI:   InChI=1/C22H29FN4O2/c23-20-7-2-1-4-19(20)16-26-9-8-24-21(26)17-27(22(28)18-5-3-6-18)11-10-25-12-14-29-15-13-25/h1-2,4,7-9,18H,3,5-6,10-17H2

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Potential Energy
Epot(MMFF94)=94.9516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.498 g/mol  logS: -2.8314  SlogP: 3.0642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253508  Sterimol/B1: 2.52023  Sterimol/B2: 3.36811  Sterimol/B3: 7.52454
  Sterimol/B4: 10.748  Sterimol/L: 13.6955 
 
 Surface and Volume Properties
  Accessible surface: 652.766  Positive charged surface: 367.026  Negative charged surface: 135.951  Volume: 392.5
  Hydrophobic surface: 597.96  Hydrophilic surface: 54.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01185071
COMGENEX-ZINC06689885