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CHEMDIV-ZINC04757255

 MMsINC code: MMs00947207
Type: Ionized
Formula: C28H37FN3O3+
SMILES:   Fc1ccc(cc1)C1N(C(=O)CCC1C(=O)NCCC[NH+]1CCC(CC1)C)c1ccc(OC)cc
1
InChI:   InChI=1/C28H36FN3O3/c1-20-14-18-31(19-15-20)17-3-16-30-28(34)25-12-13-26(33)32(23-8-10-24(35-2)11-9-23)27(25)21-4-6-22(29)7-5-21/h4-11,20,25,27H,3,12-19H2,1-2H3,(H,30,34)/p+1/t25-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.62 g/mol  logS: -5.10046  SlogP: 3.2352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133655  Sterimol/B1: 4.03884  Sterimol/B2: 4.33653  Sterimol/B3: 6.07242
  Sterimol/B4: 9.55387  Sterimol/L: 17.2311 
 
 Surface and Volume Properties
  Accessible surface: 767.598  Positive charged surface: 579.588  Negative charged surface: 188.01  Volume: 485
  Hydrophobic surface: 658.886  Hydrophilic surface: 108.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00947206
CHEMDIV-ZINC04757255