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ASINEX-ZINC04943194

 MMsINC code: MMs00407725
Type: Neutral
Formula: C19H20ClN3O
SMILES:   Clc1cc(ccc1)Cn1c2c(nc1CN1CCOCC1)cccc2
InChI:   InChI=1/C19H20ClN3O/c20-16-5-3-4-15(12-16)13-23-18-7-2-1-6-17(18)21-19(23)14-22-8-10-24-11-9-22/h1-7,12H,8-11,13-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.842 g/mol  logS: -4.19553  SlogP: 4.103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162339  Sterimol/B1: 2.37078  Sterimol/B2: 3.19865  Sterimol/B3: 4.85901
  Sterimol/B4: 9.96063  Sterimol/L: 14.7041 
 
 Surface and Volume Properties
  Accessible surface: 576.854  Positive charged surface: 343.132  Negative charged surface: 233.721  Volume: 327.75
  Hydrophobic surface: 525.761  Hydrophilic surface: 51.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00407726
ASINEX-ZINC04943194