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CHEMDIV-ZINC04991542

 MMsINC code: MMs00977024
Type: Neutral
Formula: C19H26N2O2
SMILES:   O=C1N(CCC1)c1cc(ccc1)C(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C19H26N2O2/c1-13-6-3-9-17(14(13)2)20-19(23)15-7-4-8-16(12-15)21-11-5-10-18(21)22/h4,7-8,12-14,17H,3,5-6,9-11H2,1-2H3,(H,20,23)/t13-,14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.429 g/mol  logS: -4.04777  SlogP: 3.3679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384156  Sterimol/B1: 2.42684  Sterimol/B2: 4.47762  Sterimol/B3: 4.65159
  Sterimol/B4: 4.79305  Sterimol/L: 18.0225 
 
 Surface and Volume Properties
  Accessible surface: 573.806  Positive charged surface: 391.352  Negative charged surface: 182.454  Volume: 320.75
  Hydrophobic surface: 467.752  Hydrophilic surface: 106.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.