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NCID-ZINC01594822

 MMsINC code: MMs02249151
Type: Neutral
Formula: C26H34N2O3
SMILES:   O1CCN(CC1)C(C(N1CCOCC1)C(=O)c1c(cc(cc1C)C)C)c1ccccc1
InChI:   InChI=1/C26H34N2O3/c1-19-17-20(2)23(21(3)18-19)26(29)25(28-11-15-31-16-12-28)24(22-7-5-4-6-8-22)27-9-13-30-14-10-27/h4-8,17-18,24-25H,9-16H2,1-3H3/t24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=260.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.569 g/mol  logS: -5.25819  SlogP: 3.66436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269148  Sterimol/B1: 4.22252  Sterimol/B2: 4.54115  Sterimol/B3: 5.11003
  Sterimol/B4: 6.26071  Sterimol/L: 13.8117 
 
 Surface and Volume Properties
  Accessible surface: 619.42  Positive charged surface: 445.208  Negative charged surface: 174.213  Volume: 421
  Hydrophobic surface: 577.702  Hydrophilic surface: 41.718
 
 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: 1
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Ions/Tautomers related molecules


MMs02249152
NCID-ZINC01594822