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KEYORGANICS-ZINC01395419

 MMsINC code: MMs02102747
Type: Neutral
Formula: C25H25FN3+
SMILES:   Fc1ccc(cc1)C[NH+]1CCC(CC1)c1[nH]nc(c1)-c1c2c(ccc1)cccc2
InChI:   InChI=1/C25H24FN3/c26-21-10-8-18(9-11-21)17-29-14-12-20(13-15-29)24-16-25(28-27-24)23-7-3-5-19-4-1-2-6-22(19)23/h1-11,16,20H,12-15,17H2,(H,27,28)/p+1

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Potential Energy
Epot(MMFF94)=71.4164 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: 0.0544227  Sterimol/B1: 2.7483  Sterimol/B2: 3.7961  Sterimol/B3: 4.88494
  Sterimol/B4: 6.22914  Sterimol/L: 19.5134 
 
 Surface and Volume Properties
  Accessible surface: 683.87  Positive charged surface: 424.615  Negative charged surface: 247.772  Volume: 389.5
  Hydrophobic surface: 614.773  Hydrophilic surface: 69.097
 
 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


MMs02102748
KEYORGANICS-ZINC01395419