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PUBCHEM-ZINC02320810

 MMsINC code: MMs02885173
Type: Neutral
Formula: C23H25N3O3
SMILES:   O(C)c1ccc(cc1)C(=O)N\C(=C\c1c2c(n(c1)C)cccc2)\C(=O)NCCC
InChI:   InChI=1/C23H25N3O3/c1-4-13-24-23(28)20(25-22(27)16-9-11-18(29-3)12-10-16)14-17-15-26(2)21-8-6-5-7-19(17)21/h5-12,14-15H,4,13H2,1-3H3,(H,24,28)(H,25,27)/b20-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -4.80612  SlogP: 3.8432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478287  Sterimol/B1: 3.12431  Sterimol/B2: 3.8356  Sterimol/B3: 3.83937
  Sterimol/B4: 11.4729  Sterimol/L: 17.5895 
 
 Surface and Volume Properties
  Accessible surface: 682.89  Positive charged surface: 447.706  Negative charged surface: 228.928  Volume: 390.875
  Hydrophobic surface: 578.965  Hydrophilic surface: 103.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.