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ENAMINE-ZINC02644901

 MMsINC code: MMs01271431
Type: Neutral
Formula: C22H25NO3
SMILES:   O(C(=O)c1c2c(ccc1)cccc2)C(C(=O)NCCC=1CCCCC=1)C
InChI:   InChI=1/C22H25NO3/c1-16(21(24)23-15-14-17-8-3-2-4-9-17)26-22(25)20-13-7-11-18-10-5-6-12-19(18)20/h5-8,10-13,16H,2-4,9,14-15H2,1H3,(H,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.446 g/mol  logS: -6.11162  SlogP: 4.3918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508018  Sterimol/B1: 2.28884  Sterimol/B2: 2.41514  Sterimol/B3: 6.14225
  Sterimol/B4: 6.72432  Sterimol/L: 20.6196 
 
 Surface and Volume Properties
  Accessible surface: 669.814  Positive charged surface: 425.361  Negative charged surface: 232.28  Volume: 356.625
  Hydrophobic surface: 572.36  Hydrophilic surface: 97.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.