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ENAMINE-ZINC06626067

 MMsINC code: MMs01687451
Type: Neutral
Formula: C23H22N2O4
SMILES:   O(C)c1cc(ccc1O)\C=C\1/c2nc3c(cccc3)c(c2CN(C/1)CC)C(O)=O
InChI:   InChI=1/C23H22N2O4/c1-3-25-12-15(10-14-8-9-19(26)20(11-14)29-2)22-17(13-25)21(23(27)28)16-6-4-5-7-18(16)24-22/h4-11,26H,3,12-13H2,1-2H3,(H,27,28)/b15-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.439 g/mol  logS: -4.38854  SlogP: 4.2897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893959  Sterimol/B1: 2.42866  Sterimol/B2: 2.49852  Sterimol/B3: 6.00209
  Sterimol/B4: 8.3865  Sterimol/L: 16.8378 
 
 Surface and Volume Properties
  Accessible surface: 636.644  Positive charged surface: 401.991  Negative charged surface: 229.995  Volume: 367.75
  Hydrophobic surface: 453.087  Hydrophilic surface: 183.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.