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ENAMINE-ZINC02654321

 MMsINC code: MMs01277676
Type: Neutral
Formula: C22H28N2O4
SMILES:   O(CC)c1ccc(NC(=O)C(NC(OCc2ccccc2)=O)C(CC)C)cc1
InChI:   InChI=1/C22H28N2O4/c1-4-16(3)20(24-22(26)28-15-17-9-7-6-8-10-17)21(25)23-18-11-13-19(14-12-18)27-5-2/h6-14,16,20H,4-5,15H2,1-3H3,(H,23,25)(H,24,26)/t16-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.476 g/mol  logS: -5.22782  SlogP: 4.6313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464232  Sterimol/B1: 2.24834  Sterimol/B2: 2.25805  Sterimol/B3: 5.38845
  Sterimol/B4: 10.0283  Sterimol/L: 20.0701 
 
 Surface and Volume Properties
  Accessible surface: 717.261  Positive charged surface: 466.375  Negative charged surface: 250.886  Volume: 385.375
  Hydrophobic surface: 579.928  Hydrophilic surface: 137.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.