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PUBCHEM-ZINC06269598

 MMsINC code: MMs03650314
Type: Neutral
Formula: C26H28N2O3
SMILES:   O(Cc1ccccc1)c1ccccc1C(N1CCCCC1C(O)=O)Cc1ncccc1
InChI:   InChI=1/C26H28N2O3/c29-26(30)23-14-7-9-17-28(23)24(18-21-12-6-8-16-27-21)22-13-4-5-15-25(22)31-19-20-10-2-1-3-11-20/h1-6,8,10-13,15-16,23-24H,7,9,14,17-19H2,(H,29,30)/t23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.521 g/mol  logS: -4.54875  SlogP: 5.24537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177284  Sterimol/B1: 4.37485  Sterimol/B2: 4.39739  Sterimol/B3: 4.46248
  Sterimol/B4: 9.28815  Sterimol/L: 15.1323 
 
 Surface and Volume Properties
  Accessible surface: 663.367  Positive charged surface: 426.291  Negative charged surface: 237.076  Volume: 412.375
  Hydrophobic surface: 594.276  Hydrophilic surface: 69.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.