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CHEMBRIDGE-ZINC04271535

 MMsINC code: MMs00767070
Type: Neutral
Formula: C20H23ClN4O
SMILES:   Clc1ccc(OCCN2CCN(CC2)c2nc(cc(C)c2C#N)C)cc1
InChI:   InChI=1/C20H23ClN4O/c1-15-13-16(2)23-20(19(15)14-22)25-9-7-24(8-10-25)11-12-26-18-5-3-17(21)4-6-18/h3-6,13H,7-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.884 g/mol  logS: -4.12939  SlogP: 3.42452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673904  Sterimol/B1: 2.83004  Sterimol/B2: 4.74482  Sterimol/B3: 4.96583
  Sterimol/B4: 5.9136  Sterimol/L: 19.0816 
 
 Surface and Volume Properties
  Accessible surface: 665.677  Positive charged surface: 416.443  Negative charged surface: 249.234  Volume: 360.625
  Hydrophobic surface: 591.239  Hydrophilic surface: 74.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00767071
CHEMBRIDGE-ZINC04271535