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ENAMINE-ZINC03259237

 MMsINC code: MMs01335636
Type: Neutral
Formula: C22H21N4S+
SMILES:   s1cccc1C=1Nc2[nH+]c3c(n2C(C=1)c1ccc(N(C)C)cc1)cccc3
InChI:   InChI=1/C22H20N4S/c1-25(2)16-11-9-15(10-12-16)20-14-18(21-8-5-13-27-21)24-22-23-17-6-3-4-7-19(17)26(20)22/h3-14,20H,1-2H3,(H,23,24)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.504 g/mol  logS: -6.06249  SlogP: 4.7344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14972  Sterimol/B1: 3.14038  Sterimol/B2: 3.79027  Sterimol/B3: 4.48139
  Sterimol/B4: 9.50956  Sterimol/L: 15.9965 
 
 Surface and Volume Properties
  Accessible surface: 638.196  Positive charged surface: 418.657  Negative charged surface: 219.539  Volume: 366.625
  Hydrophobic surface: 567.479  Hydrophilic surface: 70.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01335637
ENAMINE-ZINC03259237