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COMGENEX-ZINC04977463

 MMsINC code: MMs01172136
Type: Neutral
Formula: C19H25N3O4S
SMILES:   s1cc(nc1CN(CCCOC)C(=O)Nc1cccc(C)c1C)C(OC)=O
InChI:   InChI=1/C19H25N3O4S/c1-13-7-5-8-15(14(13)2)21-19(24)22(9-6-10-25-3)11-17-20-16(12-27-17)18(23)26-4/h5,7-8,12H,6,9-11H2,1-4H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.492 g/mol  logS: -3.305  SlogP: 3.88354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149331  Sterimol/B1: 2.46357  Sterimol/B2: 4.8177  Sterimol/B3: 6.35478
  Sterimol/B4: 9.55388  Sterimol/L: 17.3478 
 
 Surface and Volume Properties
  Accessible surface: 694.876  Positive charged surface: 482.81  Negative charged surface: 212.066  Volume: 373.375
  Hydrophobic surface: 611.705  Hydrophilic surface: 83.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.