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PUBCHEM-ZINC06248109

 MMsINC code: MMs03637753
Type: Neutral
Formula: C19H22N2O4
SMILES:   O(C)c1c(cccc1OC)C(N1CCCC1C(O)=O)c1ccncc1
InChI:   InChI=1/C19H22N2O4/c1-24-16-7-3-5-14(18(16)25-2)17(13-8-10-20-11-9-13)21-12-4-6-15(21)19(22)23/h3,5,7-11,15,17H,4,6,12H2,1-2H3,(H,22,23)/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.395 g/mol  logS: -2.41507  SlogP: 2.8327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273006  Sterimol/B1: 4.81654  Sterimol/B2: 5.06568  Sterimol/B3: 5.52936
  Sterimol/B4: 6.17526  Sterimol/L: 13.7028 
 
 Surface and Volume Properties
  Accessible surface: 561.388  Positive charged surface: 447.567  Negative charged surface: 113.821  Volume: 327
  Hydrophobic surface: 475.148  Hydrophilic surface: 86.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs03637754
PUBCHEM-ZINC06248109