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PUBCHEM-ZINC06570453

 MMsINC code: MMs03802986
Type: Neutral
Formula: C24H26N2O2
SMILES:   OC(=O)C1N(CCCC1)C(c1c2c(ccc1)cccc2)c1ncc(cc1)CC
InChI:   InChI=1/C24H26N2O2/c1-2-17-13-14-21(25-16-17)23(26-15-6-5-12-22(26)24(27)28)20-11-7-9-18-8-3-4-10-19(18)20/h3-4,7-11,13-14,16,22-23H,2,5-6,12,15H2,1H3,(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)=128.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.484 g/mol  logS: -5.22257  SlogP: 4.92117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216557  Sterimol/B1: 4.22095  Sterimol/B2: 4.54717  Sterimol/B3: 5.12564
  Sterimol/B4: 6.8929  Sterimol/L: 16.4231 
 
 Surface and Volume Properties
  Accessible surface: 620.005  Positive charged surface: 403.32  Negative charged surface: 208.773  Volume: 374.375
  Hydrophobic surface: 527.878  Hydrophilic surface: 92.127
 
 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.