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ENAMINE-ZINC02662221

 MMsINC code: MMs01282975
Type: Neutral
Formula: C22H27N3O5
SMILES:   O(C)c1cc(cc(OC)c1)C(=O)NC(C(C)C)C(=O)NNC(=O)c1ccc(cc1)C
InChI:   InChI=1/C22H27N3O5/c1-13(2)19(22(28)25-24-21(27)15-8-6-14(3)7-9-15)23-20(26)16-10-17(29-4)12-18(11-16)30-5/h6-13,19H,1-5H3,(H,23,26)(H,24,27)(H,25,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.474 g/mol  logS: -5.0614  SlogP: 2.22782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340093  Sterimol/B1: 3.35024  Sterimol/B2: 3.57964  Sterimol/B3: 3.6834
  Sterimol/B4: 8.17695  Sterimol/L: 22.1311 
 
 Surface and Volume Properties
  Accessible surface: 727.211  Positive charged surface: 475.158  Negative charged surface: 252.053  Volume: 398.5
  Hydrophobic surface: 559.443  Hydrophilic surface: 167.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.