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PUBCHEM-ZINC02929066

 MMsINC code: MMs02961243
Type: Neutral
Formula: C26H30N2O3
SMILES:   O(C(=O)c1cc(n(CCC(=O)Nc2ccc(cc2)C(C)C)c1C)-c1ccccc1)CC
InChI:   InChI=1/C26H30N2O3/c1-5-31-26(30)23-17-24(21-9-7-6-8-10-21)28(19(23)4)16-15-25(29)27-22-13-11-20(12-14-22)18(2)3/h6-14,17-18H,5,15-16H2,1-4H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.537 g/mol  logS: -6.52233  SlogP: 6.05882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274615  Sterimol/B1: 2.65512  Sterimol/B2: 3.36155  Sterimol/B3: 4.28595
  Sterimol/B4: 8.93524  Sterimol/L: 22.5958 
 
 Surface and Volume Properties
  Accessible surface: 763.793  Positive charged surface: 485.502  Negative charged surface: 278.291  Volume: 429.125
  Hydrophobic surface: 619.378  Hydrophilic surface: 144.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.