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PUBCHEM-ZINC06692835

 MMsINC code: MMs03840498
Type: Neutral
Formula: C24H27N3O4
SMILES:   OCC(NC(=O)\C=C/c1ccccc1)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C24H27N3O4/c1-18(29)20-8-10-21(11-9-20)26-13-15-27(16-14-26)24(31)22(17-28)25-23(30)12-7-19-5-3-2-4-6-19/h2-12,22,28H,13-17H2,1H3,(H,25,30)/b12-7-/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -4.08373  SlogP: 1.7283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556989  Sterimol/B1: 3.0124  Sterimol/B2: 3.49644  Sterimol/B3: 3.80237
  Sterimol/B4: 8.87827  Sterimol/L: 19.2301 
 
 Surface and Volume Properties
  Accessible surface: 726.983  Positive charged surface: 465.133  Negative charged surface: 261.85  Volume: 408.125
  Hydrophobic surface: 579.185  Hydrophilic surface: 147.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.