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IBS-ZINC02092676

 MMsINC code: MMs01782690
Type: Neutral
Formula: C23H22N2O5
SMILES:   O(C)c1c2c(C3N(C(Cc4c3[nH]c3c4cccc3)C(OCC)=O)C2=O)ccc1OC
InChI:   InChI=1/C23H22N2O5/c1-4-30-23(27)16-11-14-12-7-5-6-8-15(12)24-19(14)20-13-9-10-17(28-2)21(29-3)18(13)22(26)25(16)20/h5-10,16,20,24H,4,11H2,1-3H3/t16-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.438 g/mol  logS: -4.77815  SlogP: 3.31357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612529  Sterimol/B1: 2.35293  Sterimol/B2: 3.32686  Sterimol/B3: 3.46193
  Sterimol/B4: 12.74  Sterimol/L: 16.2454 
 
 Surface and Volume Properties
  Accessible surface: 668.951  Positive charged surface: 473.007  Negative charged surface: 190.498  Volume: 377
  Hydrophobic surface: 572.833  Hydrophilic surface: 96.118
 
 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.