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PUBCHEM-ZINC03691942

 MMsINC code: MMs03044332
Type: Neutral
Formula: C20H27ClN4
SMILES:   Clc1ccccc1-n1nc(c2CCCCNc12)C1CCCN(C1)CC
InChI:   InChI=1/C20H27ClN4/c1-2-24-13-7-8-15(14-24)19-16-9-5-6-12-22-20(16)25(23-19)18-11-4-3-10-17(18)21/h3-4,10-11,15,22H,2,5-9,12-14H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.917 g/mol  logS: -3.8082  SlogP: 4.47317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133294  Sterimol/B1: 2.56002  Sterimol/B2: 5.62395  Sterimol/B3: 5.83822
  Sterimol/B4: 6.15695  Sterimol/L: 15.267 
 
 Surface and Volume Properties
  Accessible surface: 621.051  Positive charged surface: 436.71  Negative charged surface: 184.341  Volume: 353.75
  Hydrophobic surface: 572.333  Hydrophilic surface: 48.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03044333
PUBCHEM-ZINC03691942