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ASINEX-ZINC04966842

 MMsINC code: MMs00415651
Type: Neutral
Formula: C23H23FN4
SMILES:   Fc1ccc(cc1)CCNC=1n2nc(cc2N=C(C)C=1C)-c1cc(ccc1)C
InChI:   InChI=1/C23H23FN4/c1-15-5-4-6-19(13-15)21-14-22-26-17(3)16(2)23(28(22)27-21)25-12-11-18-7-9-20(24)10-8-18/h4-10,13-14,25H,11-12H2,1-3H3

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Potential Energy
Epot(MMFF94)=118.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.463 g/mol  logS: -6.0427  SlogP: 5.12439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509641  Sterimol/B1: 3.4166  Sterimol/B2: 3.83965  Sterimol/B3: 5.57829
  Sterimol/B4: 7.50128  Sterimol/L: 15.0478 
 
 Surface and Volume Properties
  Accessible surface: 642.882  Positive charged surface: 368.82  Negative charged surface: 274.062  Volume: 371.5
  Hydrophobic surface: 604.62  Hydrophilic surface: 38.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.