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PUBCHEM-ZINC03762744

 MMsINC code: MMs03074043
Type: Neutral
Formula: C20H24N2O3
SMILES:   O(C)c1ccccc1C(N1CC(CCC1)C(O)=O)Cc1ncccc1
InChI:   InChI=1/C20H24N2O3/c1-25-19-10-3-2-9-17(19)18(13-16-8-4-5-11-21-16)22-12-6-7-15(14-22)20(23)24/h2-5,8-11,15,18H,6-7,12-14H2,1H3,(H,23,24)/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.423 g/mol  logS: -2.33556  SlogP: 3.26607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.340596  Sterimol/B1: 2.38924  Sterimol/B2: 5.20132  Sterimol/B3: 7.01862
  Sterimol/B4: 7.26892  Sterimol/L: 13.3346 
 
 Surface and Volume Properties
  Accessible surface: 574.081  Positive charged surface: 410.078  Negative charged surface: 164.003  Volume: 335.375
  Hydrophobic surface: 485.473  Hydrophilic surface: 88.608
 
 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.