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ENAMINE-ZINC03462621

 MMsINC code: MMs01458022
Type: Neutral
Formula: C22H26N2O5
SMILES:   O(C)c1ccc(cc1)CNC(=O)COC(=O)C(NC(=O)c1ccccc1)C(C)C
InChI:   InChI=1/C22H26N2O5/c1-15(2)20(24-21(26)17-7-5-4-6-8-17)22(27)29-14-19(25)23-13-16-9-11-18(28-3)12-10-16/h4-12,15,20H,13-14H2,1-3H3,(H,23,25)(H,24,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.459 g/mol  logS: -4.66078  SlogP: 2.5756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397806  Sterimol/B1: 2.29833  Sterimol/B2: 3.75381  Sterimol/B3: 4.62641
  Sterimol/B4: 7.90734  Sterimol/L: 23.217 
 
 Surface and Volume Properties
  Accessible surface: 724.704  Positive charged surface: 466.426  Negative charged surface: 258.278  Volume: 388.625
  Hydrophobic surface: 569.184  Hydrophilic surface: 155.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.