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CHEMDIV-ZINC00218571

 MMsINC code: MMs00842627
Type: Neutral
Formula: C20H27N3O2
SMILES:   o1c2c(nc1N1CCC(CC1)C(=O)NC1CCCCC1C)cccc2
InChI:   InChI=1/C20H27N3O2/c1-14-6-2-3-7-16(14)21-19(24)15-10-12-23(13-11-15)20-22-17-8-4-5-9-18(17)25-20/h4-5,8-9,14-16H,2-3,6-7,10-13H2,1H3,(H,21,24)/t14-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.455 g/mol  logS: -4.69838  SlogP: 3.7391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493575  Sterimol/B1: 2.24488  Sterimol/B2: 2.35502  Sterimol/B3: 5.3945
  Sterimol/B4: 5.88658  Sterimol/L: 19.9171 
 
 Surface and Volume Properties
  Accessible surface: 621.687  Positive charged surface: 452.47  Negative charged surface: 169.216  Volume: 344
  Hydrophobic surface: 524.414  Hydrophilic surface: 97.273
 
 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.