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PUBCHEM-ZINC01996768

 MMsINC code: MMs02839660
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.999 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: 0.33704  Sterimol/B1: 2.50777  Sterimol/B2: 4.35732  Sterimol/B3: 8.26772
  Sterimol/B4: 9.28254  Sterimol/L: 15.635 
 
 Surface and Volume Properties
  Accessible surface: 703.594  Positive charged surface: 458.03  Negative charged surface: 245.564  Volume: 446.75
  Hydrophobic surface: 647.156  Hydrophilic surface: 56.438
 
 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


MMs02839661
PUBCHEM-ZINC01996768