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ENAMINE-ZINC03210987

 MMsINC code: MMs01307559
Type: Neutral
Formula: C25H23F2N4+
SMILES:   Fc1cc(ccc1F)-c1nnc(N2CC[NH+](CC2)Cc2ccccc2)c2c1cccc2
InChI:   InChI=1/C25H22F2N4/c26-22-11-10-19(16-23(22)27)24-20-8-4-5-9-21(20)25(29-28-24)31-14-12-30(13-15-31)17-18-6-2-1-3-7-18/h1-11,16H,12-15,17H2/p+1

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Potential Energy
Epot(MMFF94)=144.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.483 g/mol  logS: -7.01149  SlogP: 3.7465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605728  Sterimol/B1: 2.21789  Sterimol/B2: 3.54673  Sterimol/B3: 4.54336
  Sterimol/B4: 7.63972  Sterimol/L: 20.4444 
 
 Surface and Volume Properties
  Accessible surface: 695.246  Positive charged surface: 400.379  Negative charged surface: 283.344  Volume: 403.625
  Hydrophobic surface: 626.86  Hydrophilic surface: 68.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules


MMs01307560
ENAMINE-ZINC03210987