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ASINEX-ZINC04230372

 MMsINC code: MMs00319361
Type: Tautomer
Formula: C24H30FN5
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CCC(CC1)Cc1ccccc1)C(C)C
InChI:   InChI=1/C24H30FN5/c1-18(2)23(24-26-27-28-30(24)17-21-8-10-22(25)11-9-21)29-14-12-20(13-15-29)16-19-6-4-3-5-7-19/h3-11,18,20,23H,12-17H2,1-2H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.537 g/mol  logS: -4.4979  SlogP: 4.87417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122269  Sterimol/B1: 2.55276  Sterimol/B2: 2.98845  Sterimol/B3: 6.39856
  Sterimol/B4: 6.75701  Sterimol/L: 18.5826 
 
 Surface and Volume Properties
  Accessible surface: 667.746  Positive charged surface: 392.075  Negative charged surface: 242.675  Volume: 407
  Hydrophobic surface: 605.317  Hydrophilic surface: 62.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00319360
ASINEX-ZINC04230372