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ENAMINE-ZINC02619197

 MMsINC code: MMs01254259
Type: Neutral
Formula: C22H27N3O5
SMILES:   O(C)c1cc(cc(OC)c1)C(=O)NC(C(C)C)C(=O)Nc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C22H27N3O5/c1-13(2)20(22(28)24-17-8-6-16(7-9-17)23-14(3)26)25-21(27)15-10-18(29-4)12-19(11-15)30-5/h6-13,20H,1-5H3,(H,23,26)(H,24,28)(H,25,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.474 g/mol  logS: -4.5684  SlogP: 3.0553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422469  Sterimol/B1: 2.21312  Sterimol/B2: 3.71261  Sterimol/B3: 5.16792
  Sterimol/B4: 8.44545  Sterimol/L: 21.2989 
 
 Surface and Volume Properties
  Accessible surface: 719.146  Positive charged surface: 492.275  Negative charged surface: 226.871  Volume: 396.875
  Hydrophobic surface: 557.935  Hydrophilic surface: 161.211
 
 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.