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PUBCHEM-ZINC03679012

 MMsINC code: MMs03040344
Type: Neutral
Formula: C20H20N2O3
SMILES:   O(CC)c1ccccc1C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C20H20N2O3/c1-2-25-17-10-6-4-8-13(17)18-19-14(11-16(22-18)20(23)24)12-7-3-5-9-15(12)21-19/h3-10,16,18,21-22H,2,11H2,1H3,(H,23,24)/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -3.8934  SlogP: 3.35037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329455  Sterimol/B1: 2.73891  Sterimol/B2: 3.32926  Sterimol/B3: 7.22646
  Sterimol/B4: 7.7661  Sterimol/L: 12.9917 
 
 Surface and Volume Properties
  Accessible surface: 576.475  Positive charged surface: 358.57  Negative charged surface: 212.522  Volume: 324.125
  Hydrophobic surface: 449.119  Hydrophilic surface: 127.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.