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CHEMDIV-ZINC04757379

 MMsINC code: MMs00947272
Type: Neutral
Formula: C23H27N3O2S
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C(=O)NCc1ccccc1OC)CC
InChI:   InChI=1/C23H27N3O2S/c1-3-16-8-9-19-21(14-16)29-23(25-19)26-12-10-17(11-13-26)22(27)24-15-18-6-4-5-7-20(18)28-2/h4-9,14,17H,3,10-13,15H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.554 g/mol  logS: -5.88799  SlogP: 4.66647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349378  Sterimol/B1: 3.19675  Sterimol/B2: 3.69574  Sterimol/B3: 4.60164
  Sterimol/B4: 6.01298  Sterimol/L: 21.9452 
 
 Surface and Volume Properties
  Accessible surface: 719.789  Positive charged surface: 497.972  Negative charged surface: 221.817  Volume: 402.375
  Hydrophobic surface: 620.055  Hydrophilic surface: 99.734
 
 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.