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COMGENEX-ZINC06690010

 MMsINC code: MMs01185237
Type: Ionized
Formula: C21H22FN4O3-
SMILES:   Fc1ccc(cc1)Cn1c2c(nc1CCNC(=O)NCCC)cc(cc2)C(=O)[O-]
InChI:   InChI=1/C21H23FN4O3/c1-2-10-23-21(29)24-11-9-19-25-17-12-15(20(27)28)5-8-18(17)26(19)13-14-3-6-16(22)7-4-14/h3-8,12H,2,9-11,13H2,1H3,(H,27,28)(H2,23,24,29)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.5639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.43 g/mol  logS: -4.40094  SlogP: 2.10527  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0537748  Sterimol/B1: 2.9503  Sterimol/B2: 4.29814  Sterimol/B3: 4.49299
  Sterimol/B4: 7.20447  Sterimol/L: 20.0918 
 
 Surface and Volume Properties
  Accessible surface: 670.348  Positive charged surface: 401.166  Negative charged surface: 269.181  Volume: 376.875
  Hydrophobic surface: 473.253  Hydrophilic surface: 197.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01185236
COMGENEX-ZINC06690010