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KEYORGANICS-ZINC01399629

 MMsINC code: MMs02105622
Type: Neutral
Formula: C25H25FN3+
SMILES:   Fc1ccccc1C[NH+]1CCC(CC1)c1[nH]nc(c1)-c1c2c(ccc1)cccc2
InChI:   InChI=1/C25H24FN3/c26-23-11-4-2-7-20(23)17-29-14-12-19(13-15-29)24-16-25(28-27-24)22-10-5-8-18-6-1-3-9-21(18)22/h1-11,16,19H,12-15,17H2,(H,27,28)/p+1

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Potential Energy
Epot(MMFF94)=67.0689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.494 g/mol  logS: -6.64525  SlogP: 4.5979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580082  Sterimol/B1: 2.74644  Sterimol/B2: 3.71527  Sterimol/B3: 5.00694
  Sterimol/B4: 6.23186  Sterimol/L: 19.4245 
 
 Surface and Volume Properties
  Accessible surface: 676.108  Positive charged surface: 423.138  Negative charged surface: 243.01  Volume: 388.5
  Hydrophobic surface: 605.833  Hydrophilic surface: 70.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules


MMs02105623
KEYORGANICS-ZINC01399629