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ENAMINE-ZINC02642413

 MMsINC code: MMs01269703
Type: Neutral
Formula: C22H27N3O4
SMILES:   O(C(C(=O)Nc1ccc(N(C)C)cc1)C)C(=O)CNC(=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C22H27N3O4/c1-14-6-7-17(12-15(14)2)22(28)23-13-20(26)29-16(3)21(27)24-18-8-10-19(11-9-18)25(4)5/h6-12,16H,13H2,1-5H3,(H,23,28)(H,24,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.475 g/mol  logS: -5.13807  SlogP: 2.66964  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0195245  Sterimol/B1: 2.41933  Sterimol/B2: 4.13321  Sterimol/B3: 4.98162
  Sterimol/B4: 5.09584  Sterimol/L: 24.0748 
 
 Surface and Volume Properties
  Accessible surface: 731.141  Positive charged surface: 485.695  Negative charged surface: 245.447  Volume: 392.625
  Hydrophobic surface: 592.924  Hydrophilic surface: 138.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.