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ENAMINE-ZINC03259302

 MMsINC code: MMs01335692
Type: Ionized
Formula: C19H25FN3O+
SMILES:   Fc1ccc(cc1)C(=O)N1CC[NH+](CC1)CCn1c(ccc1C)C
InChI:   InChI=1/C19H24FN3O/c1-15-3-4-16(2)23(15)14-11-21-9-12-22(13-10-21)19(24)17-5-7-18(20)8-6-17/h3-8H,9-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.427 g/mol  logS: -2.50069  SlogP: 1.55134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688866  Sterimol/B1: 2.25301  Sterimol/B2: 3.86885  Sterimol/B3: 4.09398
  Sterimol/B4: 7.15833  Sterimol/L: 17.8474 
 
 Surface and Volume Properties
  Accessible surface: 604.532  Positive charged surface: 391.086  Negative charged surface: 213.445  Volume: 339.5
  Hydrophobic surface: 540.686  Hydrophilic surface: 63.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01335691
ENAMINE-ZINC03259302