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PUBCHEM-ZINC06175678

 MMsINC code: MMs03581808
Type: Neutral
Formula: C22H26N2O3
SMILES:   O(C(=O)c1c2CC(CCc2nc2c1cccc2)C)CC(=O)NC1CCCC1
InChI:   InChI=1/C22H26N2O3/c1-14-10-11-19-17(12-14)21(16-8-4-5-9-18(16)24-19)22(26)27-13-20(25)23-15-6-2-3-7-15/h4-5,8-9,14-15H,2-3,6-7,10-13H2,1H3,(H,23,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -5.08767  SlogP: 3.57514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459382  Sterimol/B1: 2.30355  Sterimol/B2: 3.76463  Sterimol/B3: 3.86516
  Sterimol/B4: 11.0188  Sterimol/L: 16.9131 
 
 Surface and Volume Properties
  Accessible surface: 659.669  Positive charged surface: 446.845  Negative charged surface: 208.016  Volume: 362.875
  Hydrophobic surface: 550.282  Hydrophilic surface: 109.387
 
 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.