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ENAMINE-ZINC03488831

 MMsINC code: MMs01469969
Type: Neutral
Formula: C23H26N2O5
SMILES:   O1C(CN(CC1C)C(=O)COC(=O)c1ccccc1NC(=O)c1cc(ccc1)C)C
InChI:   InChI=1/C23H26N2O5/c1-15-7-6-8-18(11-15)22(27)24-20-10-5-4-9-19(20)23(28)29-14-21(26)25-12-16(2)30-17(3)13-25/h4-11,16-17H,12-14H2,1-3H3,(H,24,27)/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.47 g/mol  logS: -5.223  SlogP: 3.03992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238679  Sterimol/B1: 2.38863  Sterimol/B2: 2.96565  Sterimol/B3: 3.97617
  Sterimol/B4: 10.2473  Sterimol/L: 19.976 
 
 Surface and Volume Properties
  Accessible surface: 719.034  Positive charged surface: 462.425  Negative charged surface: 256.609  Volume: 397.375
  Hydrophobic surface: 575.295  Hydrophilic surface: 143.739
 
 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.