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PUBCHEM-ZINC05138131

 MMsINC code: MMs03210118
Type: Ionized
Formula: C23H30FN2O2+
SMILES:   Fc1cc(OCC(O)C[NH2+]C(C)(C)C)c(cc1)C#Cc1ccc(N(C)C)cc1
InChI:   InChI=1/C23H29FN2O2/c1-23(2,3)25-15-21(27)16-28-22-14-19(24)11-10-18(22)9-6-17-7-12-20(13-8-17)26(4)5/h7-8,10-14,21,25,27H,15-16H2,1-5H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.503 g/mol  logS: -4.84899  SlogP: 2.39311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032177  Sterimol/B1: 2.36216  Sterimol/B2: 3.70039  Sterimol/B3: 4.87121
  Sterimol/B4: 10.5717  Sterimol/L: 18.8873 
 
 Surface and Volume Properties
  Accessible surface: 737.079  Positive charged surface: 511.874  Negative charged surface: 225.206  Volume: 406.25
  Hydrophobic surface: 647.23  Hydrophilic surface: 89.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03210117
PUBCHEM-ZINC05138131