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ENAMINE-ZINC04548017

MMsINC code: MMs01546684

Type: Neutral
Formula: C22H25NO4
SMILES:   O(C(=O)C(O)(c1ccccc1)c1ccccc1)CC(=O)N1CCC(CC1)C
InChI:   InChI=1/C22H25NO4/c1-17-12-14-23(15-13-17)20(24)16-27-21(25)22(26,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,26H,12-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=115.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.445 g/mol  logS: -4.66792  SlogP: 3.0357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100599  Sterimol/B1: 3.12742  Sterimol/B2: 5.15036  Sterimol/B3: 5.22171
  Sterimol/B4: 5.99194  Sterimol/L: 17.3976 
 
 Surface and Volume Properties
  Accessible surface: 658.232  Positive charged surface: 421.332  Negative charged surface: 236.901  Volume: 361.5
  Hydrophobic surface: 555.383  Hydrophilic surface: 102.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.