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PUBCHEM-ZINC02348568

 MMsINC code: MMs02885491
Type: Neutral
Formula: C23H25N3O4
SMILES:   O(C)c1ccc(cc1)C(=O)N\C(=C/c1c2c(n(c1)CC)cccc2)\C(=O)NCCO
InChI:   InChI=1/C23H25N3O4/c1-3-26-15-17(19-6-4-5-7-21(19)26)14-20(23(29)24-12-13-27)25-22(28)16-8-10-18(30-2)11-9-16/h4-11,14-15,27H,3,12-13H2,1-2H3,(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)=127.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -4.40181  SlogP: 2.8156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719117  Sterimol/B1: 2.12381  Sterimol/B2: 4.76329  Sterimol/B3: 5.51913
  Sterimol/B4: 8.58714  Sterimol/L: 17.9678 
 
 Surface and Volume Properties
  Accessible surface: 703.84  Positive charged surface: 461.178  Negative charged surface: 236.518  Volume: 396.875
  Hydrophobic surface: 547.453  Hydrophilic surface: 156.387
 
 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.