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ENAMINE-ZINC00216189

 MMsINC code: MMs01226969
Type: Neutral
Formula: C21H32N2O2
SMILES:   O=C(NCCC(=O)NC1CCCCC1C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C21H32N2O2/c1-15-7-5-6-8-18(15)23-19(24)13-14-22-20(25)16-9-11-17(12-10-16)21(2,3)4/h9-12,15,18H,5-8,13-14H2,1-4H3,(H,22,25)(H,23,24)/t15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.499 g/mol  logS: -5.27799  SlogP: 3.7989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045476  Sterimol/B1: 2.10169  Sterimol/B2: 3.43602  Sterimol/B3: 5.2962
  Sterimol/B4: 6.79432  Sterimol/L: 19.7631 
 
 Surface and Volume Properties
  Accessible surface: 661.124  Positive charged surface: 459.802  Negative charged surface: 201.322  Volume: 368.875
  Hydrophobic surface: 518.655  Hydrophilic surface: 142.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.