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KEYORGANICS-ZINC04053785

 MMsINC code: MMs02119979
Type: Neutral
Formula: C20H29N4S+
SMILES:   s1c(cnc1N1CCC(CC1)C)C[NH+]1CCN(CC1)c1ccccc1
InChI:   InChI=1/C20H28N4S/c1-17-7-9-24(10-8-17)20-21-15-19(25-20)16-22-11-13-23(14-12-22)18-5-3-2-4-6-18/h2-6,15,17H,7-14,16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.546 g/mol  logS: -3.9236  SlogP: 2.5509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636602  Sterimol/B1: 3.23326  Sterimol/B2: 3.24006  Sterimol/B3: 4.91859
  Sterimol/B4: 4.9543  Sterimol/L: 20.8883 
 
 Surface and Volume Properties
  Accessible surface: 650.526  Positive charged surface: 505.274  Negative charged surface: 145.252  Volume: 371.125
  Hydrophobic surface: 568.966  Hydrophilic surface: 81.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs02119980
KEYORGANICS-ZINC04053785