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COMGENEX-ZINC06689772

 MMsINC code: MMs01184942
Type: Ionized
Formula: C22H31F2N4O2+
SMILES:   Fc1cc(ccc1F)Cn1ccnc1CN(C(=O)CC(C)C)CC[NH+]1CCOCC1
InChI:   InChI=1/C22H30F2N4O2/c1-17(2)13-22(29)28(8-7-26-9-11-30-12-10-26)16-21-25-5-6-27(21)15-18-3-4-19(23)20(24)14-18/h3-6,14,17H,7-13,15-16H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.512 g/mol  logS: -3.51748  SlogP: 2.0322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237964  Sterimol/B1: 2.57668  Sterimol/B2: 4.81514  Sterimol/B3: 5.95051
  Sterimol/B4: 10.6995  Sterimol/L: 15.6912 
 
 Surface and Volume Properties
  Accessible surface: 720.426  Positive charged surface: 521.539  Negative charged surface: 198.887  Volume: 414.375
  Hydrophobic surface: 598.269  Hydrophilic surface: 122.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01184941
COMGENEX-ZINC06689772