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PHARMEK-ZINC01322232

 MMsINC code: MMs02621317
Type: Neutral
Formula: C24H24N2O5
SMILES:   O(C)c1c2c(C3N(C(Cc4c3[nH]c3c4cccc3)C(OC(C)C)=O)C2=O)ccc1OC
InChI:   InChI=1/C24H24N2O5/c1-12(2)31-24(28)17-11-15-13-7-5-6-8-16(13)25-20(15)21-14-9-10-18(29-3)22(30-4)19(14)23(27)26(17)21/h5-10,12,17,21,25H,11H2,1-4H3/t17-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.465 g/mol  logS: -5.10536  SlogP: 3.70207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558303  Sterimol/B1: 3.07534  Sterimol/B2: 3.71651  Sterimol/B3: 6.62628
  Sterimol/B4: 8.84001  Sterimol/L: 16.1983 
 
 Surface and Volume Properties
  Accessible surface: 682.064  Positive charged surface: 479.289  Negative charged surface: 197.857  Volume: 396.625
  Hydrophobic surface: 572.432  Hydrophilic surface: 109.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.