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PUBCHEM-ZINC06258106

 MMsINC code: MMs03643795
Type: Neutral
Formula: C20H19Cl2N3
SMILES:   Clc1cc(Cl)ccc1C(N1CCNCC1)c1c2c(ncc1)cccc2
InChI:   InChI=1/C20H19Cl2N3/c21-14-5-6-17(18(22)13-14)20(25-11-9-23-10-12-25)16-7-8-24-19-4-2-1-3-15(16)19/h1-8,13,20,23H,9-12H2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.299 g/mol  logS: -4.99713  SlogP: 4.6317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.484135  Sterimol/B1: 2.35418  Sterimol/B2: 4.5521  Sterimol/B3: 6.46667
  Sterimol/B4: 6.7986  Sterimol/L: 12.8508 
 
 Surface and Volume Properties
  Accessible surface: 562.063  Positive charged surface: 330.428  Negative charged surface: 229.97  Volume: 337.75
  Hydrophobic surface: 510.443  Hydrophilic surface: 51.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03643796
PUBCHEM-ZINC06258106