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PUBCHEM-ZINC02867868

 MMsINC code: MMs02947294
Type: Neutral
Formula: C22H22N4OS
SMILES:   s1c(ccc1CC)-c1nc2c(cccc2)c(c1)C(=O)NCCCn1ccnc1
InChI:   InChI=1/C22H22N4OS/c1-2-16-8-9-21(28-16)20-14-18(17-6-3-4-7-19(17)25-20)22(27)24-10-5-12-26-13-11-23-15-26/h3-4,6-9,11,13-15H,2,5,10,12H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.511 g/mol  logS: -5.14678  SlogP: 4.80867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317446  Sterimol/B1: 2.51312  Sterimol/B2: 2.57285  Sterimol/B3: 4.64461
  Sterimol/B4: 13.3891  Sterimol/L: 16.3006 
 
 Surface and Volume Properties
  Accessible surface: 695.885  Positive charged surface: 451.651  Negative charged surface: 239.331  Volume: 378.625
  Hydrophobic surface: 581.497  Hydrophilic surface: 114.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.