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PHARMEK-ZINC01841220

 MMsINC code: MMs02622973
Type: Neutral
Formula: C23H25N3O4
SMILES:   O(C)c1ccc(cc1)C(=O)N\C(=C/c1c2c(n(c1)C)cccc2)\C(=O)NCCCO
InChI:   InChI=1/C23H25N3O4/c1-26-15-17(19-6-3-4-7-21(19)26)14-20(23(29)24-12-5-13-27)25-22(28)16-8-10-18(30-2)11-9-16/h3-4,6-11,14-15,27H,5,12-13H2,1-2H3,(H,24,29)(H,25,28)/b20-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -4.27637  SlogP: 2.8156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329786  Sterimol/B1: 2.43552  Sterimol/B2: 4.14655  Sterimol/B3: 5.84704
  Sterimol/B4: 8.59614  Sterimol/L: 19.829 
 
 Surface and Volume Properties
  Accessible surface: 710.483  Positive charged surface: 473.002  Negative charged surface: 231.607  Volume: 392.875
  Hydrophobic surface: 568.179  Hydrophilic surface: 142.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.