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COMGENEX-ZINC00324584

 MMsINC code: MMs01122952
Type: Neutral
Formula: C17H20ClN3O2
SMILES:   Clc1ccc(cc1)-c1nc(on1)C1CCCN(C1)C(=O)CCC
InChI:   InChI=1/C17H20ClN3O2/c1-2-4-15(22)21-10-3-5-13(11-21)17-19-16(20-23-17)12-6-8-14(18)9-7-12/h6-9,13H,2-5,10-11H2,1H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.819 g/mol  logS: -5.17092  SlogP: 3.8961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456856  Sterimol/B1: 2.42958  Sterimol/B2: 3.36542  Sterimol/B3: 3.36549
  Sterimol/B4: 6.29038  Sterimol/L: 19.874 
 
 Surface and Volume Properties
  Accessible surface: 592.217  Positive charged surface: 352.473  Negative charged surface: 239.744  Volume: 312
  Hydrophobic surface: 496.994  Hydrophilic surface: 95.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.