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COMGENEX-ZINC06689772

 MMsINC code: MMs01184941
Type: Neutral
Formula: C22H30F2N4O2
SMILES:   Fc1cc(ccc1F)Cn1ccnc1CN(C(=O)CC(C)C)CCN1CCOCC1
InChI:   InChI=1/C22H30F2N4O2/c1-17(2)13-22(29)28(8-7-26-9-11-30-12-10-26)16-21-25-5-6-27(21)15-18-3-4-19(23)20(24)14-18/h3-6,14,17H,7-13,15-16H2,1-2H3

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Potential Energy
Epot(MMFF94)=94.2119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.504 g/mol  logS: -3.54187  SlogP: 3.4493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22083  Sterimol/B1: 3.70032  Sterimol/B2: 4.55518  Sterimol/B3: 5.11609
  Sterimol/B4: 9.88497  Sterimol/L: 15.0456 
 
 Surface and Volume Properties
  Accessible surface: 688.519  Positive charged surface: 487.889  Negative charged surface: 200.63  Volume: 404.875
  Hydrophobic surface: 584.56  Hydrophilic surface: 103.959
 
 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


MMs01184942
COMGENEX-ZINC06689772