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CHEMDIV-ZINC04686050

 MMsINC code: MMs00941932
Type: Neutral
Formula: C20H27N3O2
SMILES:   o1c2c(nc1N1CC(CCC1)C(=O)NC1CCCCC1C)cccc2
InChI:   InChI=1/C20H27N3O2/c1-14-7-2-3-9-16(14)21-19(24)15-8-6-12-23(13-15)20-22-17-10-4-5-11-18(17)25-20/h4-5,10-11,14-16H,2-3,6-9,12-13H2,1H3,(H,21,24)/t14-,15+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1437 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: 0.0827222  Sterimol/B1: 2.30149  Sterimol/B2: 5.86923  Sterimol/B3: 6.02746
  Sterimol/B4: 6.35953  Sterimol/L: 16.8787 
 
 Surface and Volume Properties
  Accessible surface: 620.208  Positive charged surface: 446.31  Negative charged surface: 173.898  Volume: 343.375
  Hydrophobic surface: 528.757  Hydrophilic surface: 91.451
 
 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.