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ASINEX-ZINC04980230

 MMsINC code: MMs00420930
Type: Tautomer
Formula: C23H31N5
SMILES:   n12nc(cc1N=C1C(CCC1)=C2NCC(CN(C)C)(C)C)-c1ccc(cc1)C
InChI:   InChI=1/C23H31N5/c1-16-9-11-17(12-10-16)20-13-21-25-19-8-6-7-18(19)22(28(21)26-20)24-14-23(2,3)15-27(4)5/h9-13,24H,6-8,14-15H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.536 g/mol  logS: -4.52128  SlogP: 4.47452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055402  Sterimol/B1: 3.40973  Sterimol/B2: 3.82304  Sterimol/B3: 6.62411
  Sterimol/B4: 8.72135  Sterimol/L: 15.6304 
 
 Surface and Volume Properties
  Accessible surface: 676.485  Positive charged surface: 480.921  Negative charged surface: 195.564  Volume: 395.625
  Hydrophobic surface: 614.008  Hydrophilic surface: 62.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00420929
ASINEX-ZINC04980230