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ASINEX-ZINC04478263

 MMsINC code: MMs00340323
Type: Ionized
Formula: C21H25Cl2N2O+
SMILES:   Clc1ccc(cc1)C1[NH2+]C(C(C)/C(=N/O)/C1CCC)c1ccc(Cl)cc1
InChI:   InChI=1/C21H24Cl2N2O/c1-3-4-18-20(25-26)13(2)19(14-5-9-16(22)10-6-14)24-21(18)15-7-11-17(23)12-8-15/h5-13,18-19,21,24,26H,3-4H2,1-2H3/p+1/b25-20-/t13-,18+,19-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.35 g/mol  logS: -5.8307  SlogP: 5.4264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164728  Sterimol/B1: 3.00929  Sterimol/B2: 3.90438  Sterimol/B3: 5.00982
  Sterimol/B4: 9.55581  Sterimol/L: 16.2576 
 
 Surface and Volume Properties
  Accessible surface: 646.628  Positive charged surface: 339.548  Negative charged surface: 307.08  Volume: 377.875
  Hydrophobic surface: 543.225  Hydrophilic surface: 103.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00340322
ASINEX-ZINC04478263