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CHEMDIV-ZINC02919356

 MMsINC code: MMs00891122
Type: Neutral
Formula: C20H21FN4
SMILES:   Fc1ccccc1C1n2ncnc2NC(C1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C20H21FN4/c1-13(2)14-7-9-15(10-8-14)18-11-19(16-5-3-4-6-17(16)21)25-20(24-18)22-12-23-25/h3-10,12-13,18-19H,11H2,1-2H3,(H,22,23,24)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.414 g/mol  logS: -5.96134  SlogP: 4.8779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16593  Sterimol/B1: 4.53733  Sterimol/B2: 5.1137  Sterimol/B3: 5.37965
  Sterimol/B4: 5.43775  Sterimol/L: 15.5139 
 
 Surface and Volume Properties
  Accessible surface: 580.181  Positive charged surface: 364.981  Negative charged surface: 215.2  Volume: 328.25
  Hydrophobic surface: 438.698  Hydrophilic surface: 141.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.