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PUBCHEM-ZINC02972526

 MMsINC code: MMs02970090
Type: Ionized
Formula: C22H30FN4O+
SMILES:   Fc1ccc(N2CC[NH+](CC2)C(CNC(=O)C(C)(C)C)c2cccnc2)cc1
InChI:   InChI=1/C22H29FN4O/c1-22(2,3)21(28)25-16-20(17-5-4-10-24-15-17)27-13-11-26(12-14-27)19-8-6-18(23)7-9-19/h4-10,15,20H,11-14,16H2,1-3H3,(H,25,28)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.507 g/mol  logS: -2.92461  SlogP: 1.9247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058767  Sterimol/B1: 2.46549  Sterimol/B2: 3.9963  Sterimol/B3: 4.8913
  Sterimol/B4: 6.69082  Sterimol/L: 19.3578 
 
 Surface and Volume Properties
  Accessible surface: 662.122  Positive charged surface: 466.924  Negative charged surface: 195.199  Volume: 394.875
  Hydrophobic surface: 551.635  Hydrophilic surface: 110.487
 
 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:


MMs02970089
PUBCHEM-ZINC02972526