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ASINEX-ZINC04411486

 MMsINC code: MMs00333524
Type: Ionized
Formula: C21H31FN3O2+
SMILES:   Fc1cc(ccc1)C1(NC(=O)C)CC[NH+](CC1)CC(=O)NC1CCCCC1
InChI:   InChI=1/C21H30FN3O2/c1-16(26)24-21(17-6-5-7-18(22)14-17)10-12-25(13-11-21)15-20(27)23-19-8-3-2-4-9-19/h5-7,14,19H,2-4,8-13,15H2,1H3,(H,23,27)(H,24,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.496 g/mol  logS: -3.90294  SlogP: 1.5962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746439  Sterimol/B1: 2.06113  Sterimol/B2: 3.32368  Sterimol/B3: 5.02083
  Sterimol/B4: 8.33056  Sterimol/L: 19.0759 
 
 Surface and Volume Properties
  Accessible surface: 670.238  Positive charged surface: 475.178  Negative charged surface: 195.06  Volume: 378.125
  Hydrophobic surface: 582.343  Hydrophilic surface: 87.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Parent related molecule:


MMs00333523
ASINEX-ZINC04411486