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ENAMINE-ZINC06587281

 MMsINC code: MMs01678990
Type: Ionized
Formula: C21H27FN3O2+
SMILES:   Fc1ccc(cc1)CCNC(=O)C([NH+]1CCN(CC1)c1ccccc1O)C
InChI:   InChI=1/C21H26FN3O2/c1-16(21(27)23-11-10-17-6-8-18(22)9-7-17)24-12-14-25(15-13-24)19-4-2-3-5-20(19)26/h2-9,16,26H,10-15H2,1H3,(H,23,27)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.464 g/mol  logS: -3.59681  SlogP: 0.98357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344305  Sterimol/B1: 2.25796  Sterimol/B2: 2.36101  Sterimol/B3: 4.56282
  Sterimol/B4: 7.85833  Sterimol/L: 20.7772 
 
 Surface and Volume Properties
  Accessible surface: 663.673  Positive charged surface: 433.424  Negative charged surface: 230.249  Volume: 371.25
  Hydrophobic surface: 559.292  Hydrophilic surface: 104.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01678989
ENAMINE-ZINC06587281