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COMGENEX-ZINC04408535

 MMsINC code: MMs01137202
Type: Neutral
Formula: C22H31N3O3S
SMILES:   s1ccc(C)c1CN(Cc1ccccc1)C(=O)CN(CCCOC)C(=O)NCC
InChI:   InChI=1/C22H31N3O3S/c1-4-23-22(27)24(12-8-13-28-3)17-21(26)25(15-19-9-6-5-7-10-19)16-20-18(2)11-14-29-20/h5-7,9-11,14H,4,8,12-13,15-17H2,1-3H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.574 g/mol  logS: -3.73948  SlogP: 4.18612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157169  Sterimol/B1: 2.45556  Sterimol/B2: 2.80267  Sterimol/B3: 5.34549
  Sterimol/B4: 12.9491  Sterimol/L: 16.3895 
 
 Surface and Volume Properties
  Accessible surface: 712.718  Positive charged surface: 496.559  Negative charged surface: 216.159  Volume: 420.125
  Hydrophobic surface: 623.106  Hydrophilic surface: 89.612
 
 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.