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ENAMINE-ZINC04891149

 MMsINC code: MMs01562171
Type: Neutral
Formula: C21H22N2O4
SMILES:   O=C1N(CCC1)c1ccc(cc1)C(OCC(=O)NC(C)c1ccccc1)=O
InChI:   InChI=1/C21H22N2O4/c1-15(16-6-3-2-4-7-16)22-19(24)14-27-21(26)17-9-11-18(12-10-17)23-13-5-8-20(23)25/h2-4,6-7,9-12,15H,5,8,13-14H2,1H3,(H,22,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -4.36292  SlogP: 2.9431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238919  Sterimol/B1: 2.1155  Sterimol/B2: 2.77379  Sterimol/B3: 5.43785
  Sterimol/B4: 5.95529  Sterimol/L: 21.9167 
 
 Surface and Volume Properties
  Accessible surface: 665.967  Positive charged surface: 409.55  Negative charged surface: 256.417  Volume: 354.875
  Hydrophobic surface: 530.359  Hydrophilic surface: 135.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.