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CHEMDIV-ZINC03587712

 MMsINC code: MMs00911057
Type: Neutral
Formula: C19H27N3O3
SMILES:   o1c2c(nc1N1CCC(CC1)C(=O)NCCCOC(C)C)cccc2
InChI:   InChI=1/C19H27N3O3/c1-14(2)24-13-5-10-20-18(23)15-8-11-22(12-9-15)19-21-16-6-3-4-7-17(16)25-19/h3-4,6-7,14-15H,5,8-13H2,1-2H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.443 g/mol  logS: -4.0243  SlogP: 2.9755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176872  Sterimol/B1: 2.55241  Sterimol/B2: 3.04091  Sterimol/B3: 3.50466
  Sterimol/B4: 6.40423  Sterimol/L: 22.5955 
 
 Surface and Volume Properties
  Accessible surface: 666.768  Positive charged surface: 489.407  Negative charged surface: 177.361  Volume: 346.125
  Hydrophobic surface: 531.82  Hydrophilic surface: 134.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.