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KEYORGANICS-ZINC01384168

 MMsINC code: MMs02095142
Type: Tautomer
Formula: C23H23N5
SMILES:   n12cc(nc1N=C(C=C2N1CCN(CC1)c1ccccc1)C)-c1ccccc1
InChI:   InChI=1/C23H23N5/c1-18-16-22(27-14-12-26(13-15-27)20-10-6-3-7-11-20)28-17-21(25-23(28)24-18)19-8-4-2-5-9-19/h2-11,16-17H,12-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.472 g/mol  logS: -5.88768  SlogP: 4.2767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396542  Sterimol/B1: 2.13377  Sterimol/B2: 2.54247  Sterimol/B3: 4.30091
  Sterimol/B4: 10.719  Sterimol/L: 19.2331 
 
 Surface and Volume Properties
  Accessible surface: 654.303  Positive charged surface: 419.61  Negative charged surface: 234.693  Volume: 369.875
  Hydrophobic surface: 567.166  Hydrophilic surface: 87.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02095141
KEYORGANICS-ZINC01384168