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PUBCHEM-ZINC06045749

 MMsINC code: MMs03512273
Type: Neutral
Formula: C20H19Cl2N3
SMILES:   Clc1cc(ccc1Cl)C(N1CCNCC1)c1c2c(ncc1)cccc2
InChI:   InChI=1/C20H19Cl2N3/c21-17-6-5-14(13-18(17)22)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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.625 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: 0.243075  Sterimol/B1: 2.39187  Sterimol/B2: 4.91283  Sterimol/B3: 6.65221
  Sterimol/B4: 8.03295  Sterimol/L: 13.5825 
 
 Surface and Volume Properties
  Accessible surface: 582.846  Positive charged surface: 339.602  Negative charged surface: 239.087  Volume: 342.25
  Hydrophobic surface: 528.74  Hydrophilic surface: 54.106
 
 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


MMs03512274
PUBCHEM-ZINC06045749