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CHEMDIV-ZINC03895705

 MMsINC code: MMs00917555
Type: Neutral
Formula: C22H34N2O2
SMILES:   O=C(NC(C(C)C)C(=O)N(Cc1ccccc1)CC)C1CCC(CC1)C
InChI:   InChI=1/C22H34N2O2/c1-5-24(15-18-9-7-6-8-10-18)22(26)20(16(2)3)23-21(25)19-13-11-17(4)12-14-19/h6-10,16-17,19-20H,5,11-15H2,1-4H3,(H,23,25)/t17-,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.526 g/mol  logS: -5.02529  SlogP: 4.2686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135795  Sterimol/B1: 2.54929  Sterimol/B2: 4.28681  Sterimol/B3: 6.24753
  Sterimol/B4: 8.92834  Sterimol/L: 15.1877 
 
 Surface and Volume Properties
  Accessible surface: 653.904  Positive charged surface: 451.52  Negative charged surface: 202.384  Volume: 382.625
  Hydrophobic surface: 541.577  Hydrophilic surface: 112.327
 
 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.