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ENAMINE-ZINC06349171

 MMsINC code: MMs01662145
Type: Neutral
Formula: C24H22N2O5
SMILES:   O(CC(O)=O)c1ccc(cc1)\C=C\1/c2nc3c(cccc3)c(c2CN(C/1)CC)C(O)=O
InChI:   InChI=1/C24H22N2O5/c1-2-26-12-16(11-15-7-9-17(10-8-15)31-14-21(27)28)23-19(13-26)22(24(29)30)18-5-3-4-6-20(18)25-23/h3-11H,2,12-14H2,1H3,(H,27,28)(H,29,30)/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.449 g/mol  logS: -4.74633  SlogP: 4.0389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409962  Sterimol/B1: 2.45008  Sterimol/B2: 2.51025  Sterimol/B3: 4.58667
  Sterimol/B4: 8.85142  Sterimol/L: 20.155 
 
 Surface and Volume Properties
  Accessible surface: 685.796  Positive charged surface: 406.46  Negative charged surface: 274.677  Volume: 388.625
  Hydrophobic surface: 446.805  Hydrophilic surface: 238.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs01662146
ENAMINE-ZINC06349171