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NCID-ZINC05105416

 MMsINC code: MMs02441726
Type: Neutral
Formula: C24H22N2O5
SMILES:   Oc1c2c(C(=O)c3c(C2=O)c(NC(=O)CN(CC)CC)ccc3)c(O)c2c1cccc2
InChI:   InChI=1/C24H22N2O5/c1-3-26(4-2)12-17(27)25-16-11-7-10-15-18(16)24(31)20-19(23(15)30)21(28)13-8-5-6-9-14(13)22(20)29/h5-11,28-29H,3-4,12H2,1-2H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.449 g/mol  logS: -5.79338  SlogP: 3.3067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283479  Sterimol/B1: 2.91077  Sterimol/B2: 4.40449  Sterimol/B3: 5.69284
  Sterimol/B4: 5.78284  Sterimol/L: 19.2143 
 
 Surface and Volume Properties
  Accessible surface: 673.034  Positive charged surface: 428.875  Negative charged surface: 233.778  Volume: 385.125
  Hydrophobic surface: 475.765  Hydrophilic surface: 197.269
 
 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


MMs02441727
NCID-ZINC05105416