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CHEMDIV-ZINC06940275

 MMsINC code: MMs01065947
Type: Ionized
Formula: C21H25FN5O2+
SMILES:   Fc1ccc(-n2nc(C)c(C(=O)NCC[NH+]3CCOCC3)c2-n2cccc2)cc1
InChI:   InChI=1/C21H24FN5O2/c1-16-19(20(28)23-8-11-25-12-14-29-15-13-25)21(26-9-2-3-10-26)27(24-16)18-6-4-17(22)5-7-18/h2-7,9-10H,8,11-15H2,1H3,(H,23,28)/p+1

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Potential Energy
Epot(MMFF94)=96.3381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.462 g/mol  logS: -2.93062  SlogP: 0.75542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05315  Sterimol/B1: 2.21129  Sterimol/B2: 3.22602  Sterimol/B3: 3.99284
  Sterimol/B4: 9.34922  Sterimol/L: 18.7357 
 
 Surface and Volume Properties
  Accessible surface: 667.582  Positive charged surface: 438.229  Negative charged surface: 229.353  Volume: 382.875
  Hydrophobic surface: 566.375  Hydrophilic surface: 101.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs01065946
CHEMDIV-ZINC06940275