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NCID-ZINC04415991

 MMsINC code: MMs02385989
Type: Ionized
Formula: C28H32ClFN3O+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NC(CCC[NH+](CC)CC)c3ccc(F)cc3)c2cc1
InChI:   InChI=1/C28H31ClFN3O/c1-4-33(5-2)16-6-7-25(19-8-11-21(30)12-9-19)32-28-23-14-10-20(29)17-27(23)31-26-15-13-22(34-3)18-24(26)28/h8-15,17-18,25H,4-7,16H2,1-3H3,(H,31,32)/p+1/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.035 g/mol  logS: -7.39557  SlogP: 6.1427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189401  Sterimol/B1: 4.56604  Sterimol/B2: 4.85723  Sterimol/B3: 5.99189
  Sterimol/B4: 9.8831  Sterimol/L: 17.228 
 
 Surface and Volume Properties
  Accessible surface: 785.321  Positive charged surface: 493.989  Negative charged surface: 285.853  Volume: 477.875
  Hydrophobic surface: 690.55  Hydrophilic surface: 94.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02385988
NCID-ZINC04415991