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CHEMDIV-ZINC06781665

 MMsINC code: MMs01021924
Type: Tautomer
Formula: C21H28N6
SMILES:   n1c2n(c3c(c2nnc1N1CCN(CC1)C1CCCCC1)cccc3)CC
InChI:   InChI=1/C21H28N6/c1-2-27-18-11-7-6-10-17(18)19-20(27)22-21(24-23-19)26-14-12-25(13-15-26)16-8-4-3-5-9-16/h6-7,10-11,16H,2-5,8-9,12-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.497 g/mol  logS: -5.41868  SlogP: 3.7205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368727  Sterimol/B1: 2.53892  Sterimol/B2: 3.39534  Sterimol/B3: 4.16107
  Sterimol/B4: 7.65548  Sterimol/L: 19.6406 
 
 Surface and Volume Properties
  Accessible surface: 637.099  Positive charged surface: 463.071  Negative charged surface: 168.059  Volume: 367.75
  Hydrophobic surface: 547.463  Hydrophilic surface: 89.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs01021923
CHEMDIV-ZINC06781665