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PUBCHEM-ZINC02972524

 MMsINC code: MMs02970088
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3955 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: 0.125362  Sterimol/B1: 2.20499  Sterimol/B2: 3.58399  Sterimol/B3: 4.17983
  Sterimol/B4: 11.1658  Sterimol/L: 16.5724 
 
 Surface and Volume Properties
  Accessible surface: 658.107  Positive charged surface: 467.685  Negative charged surface: 190.423  Volume: 392.75
  Hydrophobic surface: 562.208  Hydrophilic surface: 95.899
 
 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:


MMs02970087
PUBCHEM-ZINC02972524