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COMGENEX-ZINC06689423

 MMsINC code: MMs01184546
Type: Neutral
Formula: C22H31FN4O2
SMILES:   Fc1ccccc1Cn1ccnc1CN(C(=O)CC(C)C)CCN1CCOCC1
InChI:   InChI=1/C22H31FN4O2/c1-18(2)15-22(28)27(10-9-25-11-13-29-14-12-25)17-21-24-7-8-26(21)16-19-5-3-4-6-20(19)23/h3-8,18H,9-17H2,1-2H3

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Potential Energy
Epot(MMFF94)=83.5173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.514 g/mol  logS: -3.24689  SlogP: 3.3102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184706  Sterimol/B1: 2.53663  Sterimol/B2: 4.62664  Sterimol/B3: 5.80456
  Sterimol/B4: 10.2907  Sterimol/L: 16.5455 
 
 Surface and Volume Properties
  Accessible surface: 699.239  Positive charged surface: 525.324  Negative charged surface: 173.915  Volume: 403.5
  Hydrophobic surface: 597.589  Hydrophilic surface: 101.65
 
 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


MMs01184547
COMGENEX-ZINC06689423