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CHEMBLOCK-ZINC04708173

 MMsINC code: MMs00571357
Type: Ionized
Formula: C20H20Cl2N3O2+
SMILES:   Clc1cc(N2C(=O)C([NH+]3CCC(CC3)c3ccncc3)CC2=O)cc(Cl)c1
InChI:   InChI=1/C20H19Cl2N3O2/c21-15-9-16(22)11-17(10-15)25-19(26)12-18(20(25)27)24-7-3-14(4-8-24)13-1-5-23-6-2-13/h1-2,5-6,9-11,14,18H,3-4,7-8,12H2/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.305 g/mol  logS: -4.2393  SlogP: 2.4828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619244  Sterimol/B1: 3.5438  Sterimol/B2: 3.97427  Sterimol/B3: 4.55256
  Sterimol/B4: 6.53673  Sterimol/L: 18.9989 
 
 Surface and Volume Properties
  Accessible surface: 633.414  Positive charged surface: 357.434  Negative charged surface: 275.98  Volume: 362
  Hydrophobic surface: 540.251  Hydrophilic surface: 93.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00571356
CHEMBLOCK-ZINC04708173