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FDA-ZINC00601274

 MMsINC code: MMs01725214
Type: Ionized
Formula: C28H32FN4O+
SMILES:   Fc1ccc(cc1)Cn1c2c(nc1NC1CC[NH+](CC1)CCc1ccc(OC)cc1)cccc2
InChI:   InChI=1/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.589 g/mol  logS: -6.4653  SlogP: 4.20057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517303  Sterimol/B1: 3.71706  Sterimol/B2: 4.74601  Sterimol/B3: 6.1671
  Sterimol/B4: 6.25613  Sterimol/L: 22.8392 
 
 Surface and Volume Properties
  Accessible surface: 793.238  Positive charged surface: 531.155  Negative charged surface: 262.083  Volume: 465.25
  Hydrophobic surface: 724.602  Hydrophilic surface: 68.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Parent related molecule:


MMs01725213
FDA-ZINC00601274