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CHEMDIV-ZINC03614326

 MMsINC code: MMs00911235
Type: Neutral
Formula: C26H29N3O3
SMILES:   o1cccc1C(=O)N1CCN(CC1)C(C(=O)Nc1ccc(cc1)C(C)C)c1ccccc1
InChI:   InChI=1/C26H29N3O3/c1-19(2)20-10-12-22(13-11-20)27-25(30)24(21-7-4-3-5-8-21)28-14-16-29(17-15-28)26(31)23-9-6-18-32-23/h3-13,18-19,24H,14-17H2,1-2H3,(H,27,30)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.536 g/mol  logS: -6.49201  SlogP: 4.6363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569098  Sterimol/B1: 3.53879  Sterimol/B2: 3.8094  Sterimol/B3: 4.25194
  Sterimol/B4: 11.1569  Sterimol/L: 19.1908 
 
 Surface and Volume Properties
  Accessible surface: 745.695  Positive charged surface: 476.273  Negative charged surface: 269.421  Volume: 428
  Hydrophobic surface: 649.602  Hydrophilic surface: 96.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00911236
CHEMDIV-ZINC03614326