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PUBCHEM-ZINC06215635

 MMsINC code: MMs03617342
Type: Neutral
Formula: C20H23N3O4
SMILES:   O(C)c1cc(\C=N\NC(=O)CCC(=O)Nc2cc(C)c(cc2)C)c(O)cc1
InChI:   InChI=1/C20H23N3O4/c1-13-4-5-16(10-14(13)2)22-19(25)8-9-20(26)23-21-12-15-11-17(27-3)6-7-18(15)24/h4-7,10-12,24H,8-9H2,1-3H3,(H,22,25)(H,23,26)/b21-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.421 g/mol  logS: -4.16679  SlogP: 2.88664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00863308  Sterimol/B1: 2.60647  Sterimol/B2: 2.6418  Sterimol/B3: 3.19544
  Sterimol/B4: 5.45524  Sterimol/L: 23.9307 
 
 Surface and Volume Properties
  Accessible surface: 689.499  Positive charged surface: 473.218  Negative charged surface: 216.281  Volume: 357.375
  Hydrophobic surface: 525.382  Hydrophilic surface: 164.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.