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COMGENEX-ZINC06689637

 MMsINC code: MMs01184785
Type: Neutral
Formula: C21H29F3N4O
SMILES:   FC(F)(F)c1ccc(cc1)Cn1ccnc1CN(C(=O)CC(C)C)CCN(C)C
InChI:   InChI=1/C21H29F3N4O/c1-16(2)13-20(29)28(12-11-26(3)4)15-19-25-9-10-27(19)14-17-5-7-18(8-6-17)21(22,23)24/h5-10,16H,11-15H2,1-4H3

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Potential Energy
Epot(MMFF94)=86.8007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.484 g/mol  logS: -3.71698  SlogP: 4.7308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171316  Sterimol/B1: 3.64261  Sterimol/B2: 4.33824  Sterimol/B3: 4.98886
  Sterimol/B4: 9.14227  Sterimol/L: 16.4275 
 
 Surface and Volume Properties
  Accessible surface: 685.048  Positive charged surface: 457.324  Negative charged surface: 227.724  Volume: 392.5
  Hydrophobic surface: 492.717  Hydrophilic surface: 192.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01184786
COMGENEX-ZINC06689637