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COMGENEX-ZINC06723421

 MMsINC code: MMs01194116
Type: Ionized
Formula: C23H32FN4O2+
SMILES:   Fc1cc(ccc1)Cn1ccnc1CN(C(=O)C1CCCC1)CC[NH+]1CCOCC1
InChI:   InChI=1/C23H31FN4O2/c24-21-7-3-4-19(16-21)17-27-9-8-25-22(27)18-28(23(29)20-5-1-2-6-20)11-10-26-12-14-30-15-13-26/h3-4,7-9,16,20H,1-2,5-6,10-15,17-18H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.533 g/mol  logS: -3.32223  SlogP: 2.0372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178879  Sterimol/B1: 2.563  Sterimol/B2: 5.76496  Sterimol/B3: 6.19024
  Sterimol/B4: 6.70159  Sterimol/L: 14.6803 
 
 Surface and Volume Properties
  Accessible surface: 636.013  Positive charged surface: 500.862  Negative charged surface: 135.151  Volume: 417
  Hydrophobic surface: 577.114  Hydrophilic surface: 58.899
 
 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:


MMs01194115
COMGENEX-ZINC06723421