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ENAMINE-ZINC06552911

 MMsINC code: MMs01672718
Type: Neutral
Formula: C22H25N3O4
SMILES:   O(C)c1ccc(cc1)C1(NC(=O)N(CC(=O)NCCCc2ccccc2)C1=O)C
InChI:   InChI=1/C22H25N3O4/c1-22(17-10-12-18(29-2)13-11-17)20(27)25(21(28)24-22)15-19(26)23-14-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-13H,6,9,14-15H2,1-2H3,(H,23,26)(H,24,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -4.38369  SlogP: 2.52267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492425  Sterimol/B1: 2.56974  Sterimol/B2: 2.70275  Sterimol/B3: 4.96703
  Sterimol/B4: 9.39302  Sterimol/L: 19.2802 
 
 Surface and Volume Properties
  Accessible surface: 702.78  Positive charged surface: 460.89  Negative charged surface: 241.89  Volume: 383
  Hydrophobic surface: 546.953  Hydrophilic surface: 155.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.