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CHEMDIV-ZINC06749915

 MMsINC code: MMs01012663
Type: Neutral
Formula: C20H23FN4O2
SMILES:   Fc1cc2c(n3c(c2)C(=O)N(N=C3C)CC(=O)NC2CCCCC2C)cc1
InChI:   InChI=1/C20H23FN4O2/c1-12-5-3-4-6-16(12)22-19(26)11-24-20(27)18-10-14-9-15(21)7-8-17(14)25(18)13(2)23-24/h7-10,12,16H,3-6,11H2,1-2H3,(H,22,26)/t12-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.428 g/mol  logS: -4.65251  SlogP: 3.1126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041873  Sterimol/B1: 2.22322  Sterimol/B2: 3.08734  Sterimol/B3: 4.18095
  Sterimol/B4: 7.22391  Sterimol/L: 18.2169 
 
 Surface and Volume Properties
  Accessible surface: 618.276  Positive charged surface: 378.166  Negative charged surface: 234.633  Volume: 347.75
  Hydrophobic surface: 510.265  Hydrophilic surface: 108.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.