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PUBCHEM-ZINC06625295

 MMsINC code: MMs03827606
Type: Neutral
Formula: C20H24N2O3
SMILES:   O(C)c1ccccc1C(N1CCCCC1C(O)=O)Cc1ncccc1
InChI:   InChI=1/C20H24N2O3/c1-25-19-11-3-2-9-16(19)18(14-15-8-4-6-12-21-15)22-13-7-5-10-17(22)20(23)24/h2-4,6,8-9,11-12,17-18H,5,7,10,13-14H2,1H3,(H,23,24)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.423 g/mol  logS: -2.78085  SlogP: 3.40857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225881  Sterimol/B1: 2.61847  Sterimol/B2: 4.41343  Sterimol/B3: 4.56635
  Sterimol/B4: 7.63401  Sterimol/L: 13.0432 
 
 Surface and Volume Properties
  Accessible surface: 556.438  Positive charged surface: 394.833  Negative charged surface: 161.606  Volume: 331.875
  Hydrophobic surface: 486  Hydrophilic surface: 70.438
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.