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PUBCHEM-ZINC06236023

 MMsINC code: MMs03629112
Type: Neutral
Formula: C24H26N2O2
SMILES:   OC(=O)C1N(CCCC1)C(c1cc(cc(c1)C)C)c1c2c(ncc1)cccc2
InChI:   InChI=1/C24H26N2O2/c1-16-13-17(2)15-18(14-16)23(26-12-6-5-9-22(26)24(27)28)20-10-11-25-21-8-4-3-7-19(20)21/h3-4,7-8,10-11,13-15,22-23H,5-6,9,12H2,1-2H3,(H,27,28)/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.484 g/mol  logS: -5.3106  SlogP: 4.97564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.343964  Sterimol/B1: 2.41814  Sterimol/B2: 5.63356  Sterimol/B3: 5.65707
  Sterimol/B4: 7.25749  Sterimol/L: 13.7223 
 
 Surface and Volume Properties
  Accessible surface: 616.102  Positive charged surface: 416.261  Negative charged surface: 197.132  Volume: 374
  Hydrophobic surface: 531.692  Hydrophilic surface: 84.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.