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CHEMDIV-ZINC03007422

 MMsINC code: MMs00901118
Type: Ionized
Formula: C21H24ClN6O2+
SMILES:   Clc1cc(N2CC[NH+](CC2)CCCNC(=O)c2onc(n2)-c2ccncc2)ccc1
InChI:   InChI=1/C21H23ClN6O2/c22-17-3-1-4-18(15-17)28-13-11-27(12-14-28)10-2-7-24-20(29)21-25-19(26-30-21)16-5-8-23-9-6-16/h1,3-6,8-9,15H,2,7,10-14H2,(H,24,29)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.916 g/mol  logS: -4.75187  SlogP: 1.31  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277591  Sterimol/B1: 2.48869  Sterimol/B2: 2.65359  Sterimol/B3: 4.30772
  Sterimol/B4: 8.05927  Sterimol/L: 23.6824 
 
 Surface and Volume Properties
  Accessible surface: 730.778  Positive charged surface: 476.272  Negative charged surface: 254.506  Volume: 399.875
  Hydrophobic surface: 570.282  Hydrophilic surface: 160.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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MMs00901117
CHEMDIV-ZINC03007422