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COMGENEX-ZINC06774646

 MMsINC code: MMs01206713
Type: Ionized
Formula: C20H21Cl2N4O+
SMILES:   Clc1ccc(cc1)-c1nc(NCC[NH+]2CCOCC2)c2c(n1)cc(Cl)cc2
InChI:   InChI=1/C20H20Cl2N4O/c21-15-3-1-14(2-4-15)19-24-18-13-16(22)5-6-17(18)20(25-19)23-7-8-26-9-11-27-12-10-26/h1-6,13H,7-12H2,(H,23,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.321 g/mol  logS: -6.56136  SlogP: 2.9306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306682  Sterimol/B1: 2.92741  Sterimol/B2: 3.32789  Sterimol/B3: 5.99776
  Sterimol/B4: 9.48225  Sterimol/L: 16.4936 
 
 Surface and Volume Properties
  Accessible surface: 666.001  Positive charged surface: 383.74  Negative charged surface: 272.975  Volume: 372
  Hydrophobic surface: 583.123  Hydrophilic surface: 82.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01206712
COMGENEX-ZINC06774646