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NCID-ZINC01661814

 MMsINC code: MMs02298741
Type: Tautomer
Formula: C22H28N8
SMILES:   n1c(N2CCCC2)c2nc(C)c(nc2nc1N1CCNCC1)NCc1ccccc1
InChI:   InChI=1/C22H28N8/c1-16-19(24-15-17-7-3-2-4-8-17)26-20-18(25-16)21(29-11-5-6-12-29)28-22(27-20)30-13-9-23-10-14-30/h2-4,7-8,23H,5-6,9-15H2,1H3,(H,24,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.522 g/mol  logS: -4.24899  SlogP: 2.61652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466971  Sterimol/B1: 3.09733  Sterimol/B2: 3.59153  Sterimol/B3: 4.29862
  Sterimol/B4: 10  Sterimol/L: 18.1018 
 
 Surface and Volume Properties
  Accessible surface: 713.925  Positive charged surface: 552.89  Negative charged surface: 161.035  Volume: 398.25
  Hydrophobic surface: 584.969  Hydrophilic surface: 128.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs02298740
NCID-ZINC01661814