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IBS-ZINC06671925

 MMsINC code: MMs01965946
Type: Neutral
Formula: C24H27ClFN2+
SMILES:   Clc1ccc(cc1)C(CC[NH2+]Cc1ccc(N(C)C)cc1)c1ccc(F)cc1
InChI:   InChI=1/C24H26ClFN2/c1-28(2)23-13-3-18(4-14-23)17-27-16-15-24(19-5-9-21(25)10-6-19)20-7-11-22(26)12-8-20/h3-14,24,27H,15-17H2,1-2H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.945 g/mol  logS: -5.73127  SlogP: 5.0971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720516  Sterimol/B1: 2.63234  Sterimol/B2: 5.39614  Sterimol/B3: 6.18721
  Sterimol/B4: 6.76094  Sterimol/L: 19.4391 
 
 Surface and Volume Properties
  Accessible surface: 719.691  Positive charged surface: 453.38  Negative charged surface: 266.311  Volume: 404
  Hydrophobic surface: 689.194  Hydrophilic surface: 30.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1
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Ions/Tautomers related molecules


MMs01965947
IBS-ZINC06671925