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CHEMBRIDGE-ZINC00248194

 MMsINC code: MMs00598164
Type: Neutral
Formula: C20H30N2O2
SMILES:   O=C(NC(C(C)C)C(=O)Nc1cc(ccc1)CC)C1CCCCC1
InChI:   InChI=1/C20H30N2O2/c1-4-15-9-8-12-17(13-15)21-20(24)18(14(2)3)22-19(23)16-10-6-5-7-11-16/h8-9,12-14,16,18H,4-7,10-11H2,1-3H3,(H,21,24)(H,22,23)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.472 g/mol  logS: -5.33395  SlogP: 3.90857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523274  Sterimol/B1: 3.4699  Sterimol/B2: 3.76276  Sterimol/B3: 5.18962
  Sterimol/B4: 5.44119  Sterimol/L: 18.6391 
 
 Surface and Volume Properties
  Accessible surface: 634.997  Positive charged surface: 444.666  Negative charged surface: 190.331  Volume: 349.25
  Hydrophobic surface: 524.558  Hydrophilic surface: 110.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.