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ASINEX-ZINC04980555

 MMsINC code: MMs00421028
Type: Neutral
Formula: C25H25FN4
SMILES:   Fc1cc(ccc1)-c1nn2c(N=C(C=C2N2CC(CC(C2)C)C)c2ccccc2)c1
InChI:   InChI=1/C25H25FN4/c1-17-11-18(2)16-29(15-17)25-14-22(19-7-4-3-5-8-19)27-24-13-23(28-30(24)25)20-9-6-10-21(26)12-20/h3-10,12-14,17-18H,11,15-16H2,1-2H3/t17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.501 g/mol  logS: -6.77164  SlogP: 5.5999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919476  Sterimol/B1: 2.14588  Sterimol/B2: 2.32622  Sterimol/B3: 6.46754
  Sterimol/B4: 12.0078  Sterimol/L: 17.1919 
 
 Surface and Volume Properties
  Accessible surface: 693.917  Positive charged surface: 414.282  Negative charged surface: 279.635  Volume: 398.125
  Hydrophobic surface: 619.806  Hydrophilic surface: 74.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.