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ENAMINE-ZINC03166796

 MMsINC code: MMs01292901
Type: Neutral
Formula: C17H20ClN3O2
SMILES:   Clc1nc2c(cc1C(=O)NCCCN1CCOCC1)cccc2
InChI:   InChI=1/C17H20ClN3O2/c18-16-14(12-13-4-1-2-5-15(13)20-16)17(22)19-6-3-7-21-8-10-23-11-9-21/h1-2,4-5,12H,3,6-11H2,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.819 g/mol  logS: -3.55624  SlogP: 2.3403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209292  Sterimol/B1: 2.53748  Sterimol/B2: 2.83816  Sterimol/B3: 3.52778
  Sterimol/B4: 8.24962  Sterimol/L: 18.6535 
 
 Surface and Volume Properties
  Accessible surface: 591.122  Positive charged surface: 387.945  Negative charged surface: 197.641  Volume: 311.5
  Hydrophobic surface: 515.258  Hydrophilic surface: 75.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01292902
ENAMINE-ZINC03166796