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ASINEX-ZINC04230816

 MMsINC code: MMs00320248
Type: Neutral
Formula: C19H22ClN5O
SMILES:   Clc1ccccc1CN(Cc1ccccc1)Cc1nnnn1CCOC
InChI:   InChI=1/C19H22ClN5O/c1-26-12-11-25-19(21-22-23-25)15-24(13-16-7-3-2-4-8-16)14-17-9-5-6-10-18(17)20/h2-10H,11-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.872 g/mol  logS: -3.34547  SlogP: 4.2409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218358  Sterimol/B1: 2.93225  Sterimol/B2: 4.30233  Sterimol/B3: 4.34145
  Sterimol/B4: 9.21922  Sterimol/L: 14.6655 
 
 Surface and Volume Properties
  Accessible surface: 577.757  Positive charged surface: 387.602  Negative charged surface: 170.564  Volume: 353.25
  Hydrophobic surface: 525.11  Hydrophilic surface: 52.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00320249
ASINEX-ZINC04230816