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ASINEX-ZINC04309502

 MMsINC code: MMs00323892
Type: Ionized
Formula: C24H28FN2O3+
SMILES:   Fc1ccc(cc1)C1N(CC[NH+](CC)CC)C(=O)C(O)=C1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C24H27FN2O3/c1-4-26(5-2)14-15-27-21(17-10-12-19(25)13-11-17)20(23(29)24(27)30)22(28)18-8-6-16(3)7-9-18/h6-13,21,29H,4-5,14-15H2,1-3H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.497 g/mol  logS: -5.15942  SlogP: 2.73262  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.153744  Sterimol/B1: 3.62493  Sterimol/B2: 3.98156  Sterimol/B3: 5.18242
  Sterimol/B4: 8.07286  Sterimol/L: 17.0529 
 
 Surface and Volume Properties
  Accessible surface: 675.639  Positive charged surface: 432.229  Negative charged surface: 243.41  Volume: 408.5
  Hydrophobic surface: 518.161  Hydrophilic surface: 157.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00323888
ASINEX-ZINC04309502