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CHEMDIV-ZINC00218746

 MMsINC code: MMs00842671
Type: Neutral
Formula: C20H28N2O
SMILES:   O=C(NC1CCCCC1C)CCCc1c2c(n(c1)C)cccc2
InChI:   InChI=1/C20H28N2O/c1-15-8-3-5-11-18(15)21-20(23)13-7-9-16-14-22(2)19-12-6-4-10-17(16)19/h4,6,10,12,14-15,18H,3,5,7-9,11,13H2,1-2H3,(H,21,23)/t15-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.457 g/mol  logS: -3.53299  SlogP: 4.55507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045664  Sterimol/B1: 2.27882  Sterimol/B2: 3.3079  Sterimol/B3: 3.79042
  Sterimol/B4: 7.68408  Sterimol/L: 16.8655 
 
 Surface and Volume Properties
  Accessible surface: 614.283  Positive charged surface: 442.369  Negative charged surface: 167.633  Volume: 337.875
  Hydrophobic surface: 552.445  Hydrophilic surface: 61.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.