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PUBCHEM-ZINC06267542

 MMsINC code: MMs03648588
Type: Neutral
Formula: C23H25N3O3
SMILES:   OCC(NC(=O)C(C)c1ccccc1)C(=O)N1CCc2c([nH]c3c2cccc3)C1
InChI:   InChI=1/C23H25N3O3/c1-15(16-7-3-2-4-8-16)22(28)25-21(14-27)23(29)26-12-11-18-17-9-5-6-10-19(17)24-20(18)13-26/h2-10,15,21,24,27H,11-14H2,1H3,(H,25,28)/t15-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -4.05288  SlogP: 2.59977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910232  Sterimol/B1: 1.969  Sterimol/B2: 3.6946  Sterimol/B3: 6.16461
  Sterimol/B4: 6.39202  Sterimol/L: 18.9848 
 
 Surface and Volume Properties
  Accessible surface: 672.262  Positive charged surface: 431.276  Negative charged surface: 235.477  Volume: 381.375
  Hydrophobic surface: 526.923  Hydrophilic surface: 145.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.