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PUBCHEM-ZINC01996762

 MMsINC code: MMs02839656
Type: Neutral
Formula: C28H34N2O2
SMILES:   O(C(C(CC(N(C)C)C)(c1ccccc1)c1ccccc1)CC)C(=O)Nc1ccccc1
InChI:   InChI=1/C28H34N2O2/c1-5-26(32-27(31)29-25-19-13-8-14-20-25)28(21-22(2)30(3)4,23-15-9-6-10-16-23)24-17-11-7-12-18-24/h6-20,22,26H,5,21H2,1-4H3,(H,29,31)/t22-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.592 g/mol  logS: -5.96603  SlogP: 6.3402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.317631  Sterimol/B1: 2.41929  Sterimol/B2: 6.21571  Sterimol/B3: 6.66757
  Sterimol/B4: 8.94474  Sterimol/L: 15.2997 
 
 Surface and Volume Properties
  Accessible surface: 694.87  Positive charged surface: 458.533  Negative charged surface: 236.338  Volume: 445.625
  Hydrophobic surface: 632.979  Hydrophilic surface: 61.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02839657
PUBCHEM-ZINC01996762