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IFLAB-ZINC04247775

 MMsINC code: MMs02028696
Type: Neutral
Formula: C25H26FN4+
SMILES:   Fc1ccccc1N1CC[NH+](CC1)C(c1c2c([nH]c1C)cccc2)c1ccncc1
InChI:   InChI=1/C25H25FN4/c1-18-24(20-6-2-4-8-22(20)28-18)25(19-10-12-27-13-11-19)30-16-14-29(15-17-30)23-9-5-3-7-21(23)26/h2-13,25,28H,14-17H2,1H3/p+1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.509 g/mol  logS: -4.51056  SlogP: 3.60042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177538  Sterimol/B1: 2.35812  Sterimol/B2: 5.51544  Sterimol/B3: 6.22842
  Sterimol/B4: 7.65635  Sterimol/L: 16.7105 
 
 Surface and Volume Properties
  Accessible surface: 667.352  Positive charged surface: 443.287  Negative charged surface: 222.124  Volume: 404.625
  Hydrophobic surface: 606.073  Hydrophilic surface: 61.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs02028697
IFLAB-ZINC04247775