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TIMTEC-ZINC01070893

 MMsINC code: MMs03946876
Type: Neutral
Formula: C23H21FN5O2+
SMILES:   Fc1ccc(cc1)-c1n(c2[n+](c3c([nH]2)N(C)C(=O)N(C)C3=O)c1)CCc1cc
ccc1
InChI:   InChI=1/C23H20FN5O2/c1-26-20-19(21(30)27(2)23(26)31)29-14-18(16-8-10-17(24)11-9-16)28(22(29)25-20)13-12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.452 g/mol  logS: -5.87036  SlogP: 3.51187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189696  Sterimol/B1: 2.4099  Sterimol/B2: 3.28158  Sterimol/B3: 3.35659
  Sterimol/B4: 10.5153  Sterimol/L: 16.9898 
 
 Surface and Volume Properties
  Accessible surface: 657.448  Positive charged surface: 429.441  Negative charged surface: 228.007  Volume: 384.5
  Hydrophobic surface: 524.346  Hydrophilic surface: 133.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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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Ions/Tautomers related molecules: no related molecules available.