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PUBCHEM-ZINC06412129

 MMsINC code: MMs03715330
Type: Neutral
Formula: C22H28N2O3
SMILES:   O(C(=O)\C(=C\OC)\C1CC2N(CC1CC)CCc1c2[nH]c2c1cccc2)C
InChI:   InChI=1/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13-/t14-,17+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.477 g/mol  logS: -3.62006  SlogP: 3.91197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132681  Sterimol/B1: 2.54174  Sterimol/B2: 2.95467  Sterimol/B3: 6.31402
  Sterimol/B4: 8.40052  Sterimol/L: 16.935 
 
 Surface and Volume Properties
  Accessible surface: 641.201  Positive charged surface: 492.241  Negative charged surface: 143.112  Volume: 368.625
  Hydrophobic surface: 569.057  Hydrophilic surface: 72.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03715331
PUBCHEM-ZINC06412129