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PUBCHEM-ZINC06247956

 MMsINC code: MMs03637617
Type: Neutral
Formula: C18H20N2O3
SMILES:   O(C)c1ccc(cc1)C(N1CCCC1C(O)=O)c1cccnc1
InChI:   InChI=1/C18H20N2O3/c1-23-15-8-6-13(7-9-15)17(14-4-2-10-19-12-14)20-11-3-5-16(20)18(21)22/h2,4,6-10,12,16-17H,3,5,11H2,1H3,(H,21,22)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.369 g/mol  logS: -2.36469  SlogP: 2.8241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194793  Sterimol/B1: 2.60993  Sterimol/B2: 5.10124  Sterimol/B3: 5.92367
  Sterimol/B4: 6.18516  Sterimol/L: 13.7185 
 
 Surface and Volume Properties
  Accessible surface: 542.373  Positive charged surface: 404.885  Negative charged surface: 137.487  Volume: 302.625
  Hydrophobic surface: 451.374  Hydrophilic surface: 90.999
 
 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


MMs03637618
PUBCHEM-ZINC06247956