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CHEMBRIDGE-ZINC04903269

 MMsINC code: MMs00810001
Type: Neutral
Formula: C22H31NO2
SMILES:   O(C(CC)C(=O)NC(C)C12CC3CC(C1)CC(C2)C3)c1ccccc1
InChI:   InChI=1/C22H31NO2/c1-3-20(25-19-7-5-4-6-8-19)21(24)23-15(2)22-12-16-9-17(13-22)11-18(10-16)14-22/h4-8,15-18,20H,3,9-14H2,1-2H3,(H,23,24)/t15-,16-,17+,18-,20-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.495 g/mol  logS: -6.18174  SlogP: 4.5651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087609  Sterimol/B1: 2.51289  Sterimol/B2: 3.23581  Sterimol/B3: 4.5225
  Sterimol/B4: 7.13792  Sterimol/L: 16.8882 
 
 Surface and Volume Properties
  Accessible surface: 599.436  Positive charged surface: 417.824  Negative charged surface: 181.612  Volume: 352.25
  Hydrophobic surface: 529.216  Hydrophilic surface: 70.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.