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ENAMINE-ZINC03333109

 MMsINC code: MMs01378007
Type: Neutral
Formula: C22H26N2O4
SMILES:   O(C(=O)C(NC(=O)c1ccccc1)C(C)C)CC(=O)NC(C)c1ccccc1
InChI:   InChI=1/C22H26N2O4/c1-15(2)20(24-21(26)18-12-8-5-9-13-18)22(27)28-14-19(25)23-16(3)17-10-6-4-7-11-17/h4-13,15-16,20H,14H2,1-3H3,(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)=99.4908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -4.93761  SlogP: 2.9571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327779  Sterimol/B1: 2.46967  Sterimol/B2: 3.37942  Sterimol/B3: 3.86621
  Sterimol/B4: 7.5623  Sterimol/L: 21.0877 
 
 Surface and Volume Properties
  Accessible surface: 693.773  Positive charged surface: 418.653  Negative charged surface: 275.12  Volume: 378.375
  Hydrophobic surface: 553.274  Hydrophilic surface: 140.499
 
 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.