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ENAMINE-ZINC02635040

 MMsINC code: MMs01264984
Type: Neutral
Formula: C22H24N2O4
SMILES:   O=C1N(CC(C1)C(OCC(=O)NC(C)c1ccccc1)=O)Cc1ccccc1
InChI:   InChI=1/C22H24N2O4/c1-16(18-10-6-3-7-11-18)23-20(25)15-28-22(27)19-12-21(26)24(14-19)13-17-8-4-2-5-9-17/h2-11,16,19H,12-15H2,1H3,(H,23,25)/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -3.88811  SlogP: 2.8176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051199  Sterimol/B1: 2.29515  Sterimol/B2: 2.99217  Sterimol/B3: 4.6227
  Sterimol/B4: 7.31844  Sterimol/L: 19.4457 
 
 Surface and Volume Properties
  Accessible surface: 704.311  Positive charged surface: 432.682  Negative charged surface: 271.628  Volume: 375.375
  Hydrophobic surface: 561.502  Hydrophilic surface: 142.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.