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NCID-ZINC05700899

MMsINC code: MMs02486909

Type: Neutral
Formula: C29H38N2O3
SMILES:   O1CCN(CC1)C(C(N1CCOCC1)C(=O)c1ccc(cc1)C1CCCCC1)c1ccccc1
InChI:   InChI=1/C29H38N2O3/c32-29(26-13-11-24(12-14-26)23-7-3-1-4-8-23)28(31-17-21-34-22-18-31)27(25-9-5-2-6-10-25)30-15-19-33-20-16-30/h2,5-6,9-14,23,27-28H,1,3-4,7-8,15-22H2/t27-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=209.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.634 g/mol  logS: -6.78441  SlogP: 4.7868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142666  Sterimol/B1: 2.62339  Sterimol/B2: 5.99712  Sterimol/B3: 6.28487
  Sterimol/B4: 7.29034  Sterimol/L: 17.9571 
 
 Surface and Volume Properties
  Accessible surface: 733.15  Positive charged surface: 553.868  Negative charged surface: 179.281  Volume: 472.5
  Hydrophobic surface: 695.439  Hydrophilic surface: 37.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0

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Ions/Tautomers related molecules


MMs02486910
NCID-ZINC05700899