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ASINEX-ZINC04230371

 MMsINC code: MMs00319359
Type: Tautomer
Formula: C24H31N5
SMILES:   n1nnn(Cc2ccccc2)c1C(N1CCC(CC1)Cc1ccccc1)C(C)C
InChI:   InChI=1/C24H31N5/c1-19(2)23(24-25-26-27-29(24)18-22-11-7-4-8-12-22)28-15-13-21(14-16-28)17-20-9-5-3-6-10-20/h3-12,19,21,23H,13-18H2,1-2H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.547 g/mol  logS: -4.20292  SlogP: 4.73507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142717  Sterimol/B1: 2.45924  Sterimol/B2: 2.5752  Sterimol/B3: 6.62343
  Sterimol/B4: 9.57067  Sterimol/L: 15.8305 
 
 Surface and Volume Properties
  Accessible surface: 658.319  Positive charged surface: 392.821  Negative charged surface: 231.801  Volume: 406.625
  Hydrophobic surface: 588.479  Hydrophilic surface: 69.84
 
 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:


MMs00319358
ASINEX-ZINC04230371