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ASINEX-ZINC04375101

 MMsINC code: MMs00328057
Type: Neutral
Formula: C18H21ClFN7O
SMILES:   Clc1cccc(F)c1Cn1nnc2c1nc(nc2NCCN1CCOCC1)C
InChI:   InChI=1/C18H21ClFN7O/c1-12-22-17(21-5-6-26-7-9-28-10-8-26)16-18(23-12)27(25-24-16)11-13-14(19)3-2-4-15(13)20/h2-4H,5-11H2,1H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.865 g/mol  logS: -3.80458  SlogP: 2.38102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571063  Sterimol/B1: 2.05199  Sterimol/B2: 4.08205  Sterimol/B3: 4.20463
  Sterimol/B4: 7.68238  Sterimol/L: 18.4479 
 
 Surface and Volume Properties
  Accessible surface: 650.577  Positive charged surface: 447.619  Negative charged surface: 202.958  Volume: 358.875
  Hydrophobic surface: 531.007  Hydrophilic surface: 119.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00328058
ASINEX-ZINC04375101