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CHEMDIV-ZINC05142962

 MMsINC code: MMs00991665
Type: Neutral
Formula: C21H26N2O2
SMILES:   O=C(c1ccccc1C)c1n(ccc1)CC(=O)NC1CCCCC1C
InChI:   InChI=1/C21H26N2O2/c1-15-8-3-5-10-17(15)21(25)19-12-7-13-23(19)14-20(24)22-18-11-6-4-9-16(18)2/h3,5,7-8,10,12-13,16,18H,4,6,9,11,14H2,1-2H3,(H,22,24)/t16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.451 g/mol  logS: -4.26724  SlogP: 3.98882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120132  Sterimol/B1: 2.13346  Sterimol/B2: 3.27291  Sterimol/B3: 5.64638
  Sterimol/B4: 6.74976  Sterimol/L: 16.2067 
 
 Surface and Volume Properties
  Accessible surface: 613.018  Positive charged surface: 404.564  Negative charged surface: 208.454  Volume: 352.25
  Hydrophobic surface: 537.266  Hydrophilic surface: 75.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.