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ASINEX-ZINC04968386

 MMsINC code: MMs00417351
Type: Ionized
Formula: C23H28FN6+
SMILES:   Fc1ccccc1C(N1CC2[NH+](CCC2)CC1)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C23H27FN6/c24-21-11-5-4-10-20(21)22(29-16-15-28-13-6-9-19(28)17-29)23-25-26-27-30(23)14-12-18-7-2-1-3-8-18/h1-5,7-8,10-11,19,22H,6,9,12-17H2/p+1/t19-,22+/m1/s1

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Potential Energy
Epot(MMFF94)=95.4486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.517 g/mol  logS: -3.39971  SlogP: 1.86907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13053  Sterimol/B1: 2.23617  Sterimol/B2: 4.95533  Sterimol/B3: 5.88734
  Sterimol/B4: 7.0734  Sterimol/L: 17.3997 
 
 Surface and Volume Properties
  Accessible surface: 660.612  Positive charged surface: 422.445  Negative charged surface: 203.945  Volume: 401.5
  Hydrophobic surface: 603.832  Hydrophilic surface: 56.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs00417349
ASINEX-ZINC04968386