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PUBCHEM-ZINC00628513

 MMsINC code: MMs02715833
Type: Neutral
Formula: C20H23ClN4
SMILES:   Clc1cc2nc(n(c2cc1)C)CN1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C20H23ClN4/c1-23-19-8-7-17(21)13-18(19)22-20(23)15-25-11-9-24(10-12-25)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.885 g/mol  logS: -3.95078  SlogP: 4.4365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071269  Sterimol/B1: 2.70243  Sterimol/B2: 2.92428  Sterimol/B3: 4.61456
  Sterimol/B4: 8.53835  Sterimol/L: 16.67 
 
 Surface and Volume Properties
  Accessible surface: 625.232  Positive charged surface: 407.873  Negative charged surface: 217.359  Volume: 351.875
  Hydrophobic surface: 594.201  Hydrophilic surface: 31.031
 
 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


MMs02715834
PUBCHEM-ZINC00628513