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ENAMINE-ZINC06084147

 MMsINC code: MMs01653970
Type: Neutral
Formula: C22H23N5S
SMILES:   s1c(ncc1C)C1(C2N(CCCC2)c2n(nc(c2C1)C)-c1ccccc1)C#N
InChI:   InChI=1/C22H23N5S/c1-15-13-24-21(28-15)22(14-23)12-18-16(2)25-27(17-8-4-3-5-9-17)20(18)26-11-7-6-10-19(22)26/h3-5,8-9,13,19H,6-7,10-12H2,1-2H3/t19-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.527 g/mol  logS: -3.99957  SlogP: 4.32219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.449797  Sterimol/B1: 2.43584  Sterimol/B2: 3.89393  Sterimol/B3: 7.81813
  Sterimol/B4: 8.16919  Sterimol/L: 14.5552 
 
 Surface and Volume Properties
  Accessible surface: 612.484  Positive charged surface: 378.396  Negative charged surface: 234.088  Volume: 373.5
  Hydrophobic surface: 546.836  Hydrophilic surface: 65.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.