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PUBCHEM-ZINC06117636

 MMsINC code: MMs03546651
Type: Neutral
Formula: C18H20ClN3
SMILES:   ClCCNCCCNc1c2c(nc3c1cccc3)cccc2
InChI:   InChI=1/C18H20ClN3/c19-10-13-20-11-5-12-21-18-14-6-1-3-8-16(14)22-17-9-4-2-7-15(17)18/h1-4,6-9,20H,5,10-13H2,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.832 g/mol  logS: -4.35055  SlogP: 4.0184  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0424914  Sterimol/B1: 2.43211  Sterimol/B2: 2.88366  Sterimol/B3: 3.60211
  Sterimol/B4: 9.63658  Sterimol/L: 16.9712 
 
 Surface and Volume Properties
  Accessible surface: 581.258  Positive charged surface: 353.244  Negative charged surface: 220.864  Volume: 311.625
  Hydrophobic surface: 447.571  Hydrophilic surface: 133.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03546652
PUBCHEM-ZINC06117636