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CHEMDIV-ZINC07003594

 MMsINC code: MMs01070161
Type: Ionized
Formula: C22H27FN5O+
SMILES:   Fc1cc(-n2nc(c3c2nc(cc3C(=O)NCC2[NH+](CCC2)CC)C)C)ccc1
InChI:   InChI=1/C22H26FN5O/c1-4-27-10-6-9-18(27)13-24-22(29)19-11-14(2)25-21-20(19)15(3)26-28(21)17-8-5-7-16(23)12-17/h5,7-8,11-12,18H,4,6,9-10,13H2,1-3H3,(H,24,29)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.49 g/mol  logS: -5.18537  SlogP: 1.97344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414976  Sterimol/B1: 2.11164  Sterimol/B2: 5.39988  Sterimol/B3: 5.73782
  Sterimol/B4: 5.9115  Sterimol/L: 20.573 
 
 Surface and Volume Properties
  Accessible surface: 680.699  Positive charged surface: 455.958  Negative charged surface: 219.64  Volume: 391.5
  Hydrophobic surface: 606.862  Hydrophilic surface: 73.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01070160
CHEMDIV-ZINC07003594