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KEYORGANICS-ZINC01384176

 MMsINC code: MMs02095151
Type: Tautomer
Formula: C22H22N6
SMILES:   n12cc(nc1N=C(C=C2N1CCN(CC1)c1ncccc1)C)-c1ccccc1
InChI:   InChI=1/C22H22N6/c1-17-15-21(27-13-11-26(12-14-27)20-9-5-6-10-23-20)28-16-19(25-22(28)24-17)18-7-3-2-4-8-18/h2-10,15-16H,11-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.46 g/mol  logS: -4.9408  SlogP: 3.6717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393702  Sterimol/B1: 2.13037  Sterimol/B2: 2.5406  Sterimol/B3: 4.28961
  Sterimol/B4: 10.7355  Sterimol/L: 19.2052 
 
 Surface and Volume Properties
  Accessible surface: 656.595  Positive charged surface: 445.76  Negative charged surface: 210.835  Volume: 364.125
  Hydrophobic surface: 560.056  Hydrophilic surface: 96.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02095150
KEYORGANICS-ZINC01384176