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COMGENEX-ZINC06709888

 MMsINC code: MMs01190712
Type: Neutral
Formula: C21H21FN4O
SMILES:   Fc1ccc(cc1)C1N(CCn2c1ccc2)CC(=O)NCc1ccncc1
InChI:   InChI=1/C21H21FN4O/c22-18-5-3-17(4-6-18)21-19-2-1-11-25(19)12-13-26(21)15-20(27)24-14-16-7-9-23-10-8-16/h1-11,21H,12-15H2,(H,24,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.424 g/mol  logS: -2.64053  SlogP: 3.3719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726086  Sterimol/B1: 3.74756  Sterimol/B2: 3.86951  Sterimol/B3: 3.99299
  Sterimol/B4: 8.13779  Sterimol/L: 17.3925 
 
 Surface and Volume Properties
  Accessible surface: 629.982  Positive charged surface: 421.067  Negative charged surface: 208.915  Volume: 348.625
  Hydrophobic surface: 551.305  Hydrophilic surface: 78.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01190713
COMGENEX-ZINC06709888