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COMGENEX-ZINC04562132

 MMsINC code: MMs01146681
Type: Neutral
Formula: C20H27N3O3S
SMILES:   s1cc(nc1CN(CCCCC)C(=O)Nc1ccccc1C)C(OCC)=O
InChI:   InChI=1/C20H27N3O3S/c1-4-6-9-12-23(20(25)22-16-11-8-7-10-15(16)3)13-18-21-17(14-27-18)19(24)26-5-2/h7-8,10-11,14H,4-6,9,12-13H2,1-3H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=56.5743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.52 g/mol  logS: -4.3733  SlogP: 5.11892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920323  Sterimol/B1: 3.97432  Sterimol/B2: 4.27198  Sterimol/B3: 4.30754
  Sterimol/B4: 9.62033  Sterimol/L: 18.6304 
 
 Surface and Volume Properties
  Accessible surface: 718.662  Positive charged surface: 466.699  Negative charged surface: 251.963  Volume: 381.875
  Hydrophobic surface: 599.528  Hydrophilic surface: 119.134
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.