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KEYORGANICS-ZINC01399125

 MMsINC code: MMs02105217
Type: Tautomer
Formula: C19H27N5S
SMILES:   s1c(cnc1N1CCN(CC1)C)CN1CCN(CC1)c1ccccc1
InChI:   InChI=1/C19H27N5S/c1-21-7-11-24(12-8-21)19-20-15-18(25-19)16-22-9-13-23(14-10-22)17-5-3-2-4-6-17/h2-6,15H,7-14,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.526 g/mol  logS: -2.72535  SlogP: 2.4835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04422  Sterimol/B1: 3.24012  Sterimol/B2: 3.36199  Sterimol/B3: 3.92629
  Sterimol/B4: 7.27127  Sterimol/L: 18.5199 
 
 Surface and Volume Properties
  Accessible surface: 635.942  Positive charged surface: 510.831  Negative charged surface: 125.11  Volume: 354.5
  Hydrophobic surface: 586.428  Hydrophilic surface: 49.514
 
 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:


MMs02105216
KEYORGANICS-ZINC01399125