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CHEMBLOCK-ZINC04721120

 MMsINC code: MMs00573214
Type: Ionized
Formula: C22H30FN4O3+
SMILES:   Fc1ccc(cc1)CN1C(=O)C(N2CCC([NH+]3CCCCC3)(CC2)C(=O)N)CC1=O
InChI:   InChI=1/C22H29FN4O3/c23-17-6-4-16(5-7-17)15-27-19(28)14-18(20(27)29)25-12-8-22(9-13-25,21(24)30)26-10-2-1-3-11-26/h4-7,18H,1-3,8-15H2,(H2,24,30)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.505 g/mol  logS: -3.49455  SlogP: 0.1083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140957  Sterimol/B1: 2.92264  Sterimol/B2: 4.56788  Sterimol/B3: 5.42706
  Sterimol/B4: 6.97727  Sterimol/L: 15.6599 
 
 Surface and Volume Properties
  Accessible surface: 612.262  Positive charged surface: 421.572  Negative charged surface: 190.69  Volume: 397.75
  Hydrophobic surface: 479.393  Hydrophilic surface: 132.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00573213
CHEMBLOCK-ZINC04721120