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ASINEX-ZINC04850180

 MMsINC code: MMs00381291
Type: Ionized
Formula: C23H30FN6O+
SMILES:   Fc1ccccc1N1CC[NH+](CC1)C(c1ccc(OC)cc1)c1nnnn1C(C)(C)C
InChI:   InChI=1/C23H29FN6O/c1-23(2,3)30-22(25-26-27-30)21(17-9-11-18(31-4)12-10-17)29-15-13-28(14-16-29)20-8-6-5-7-19(20)24/h5-12,21H,13-16H2,1-4H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -3.87383  SlogP: 2.4773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116355  Sterimol/B1: 2.80203  Sterimol/B2: 3.35947  Sterimol/B3: 5.76051
  Sterimol/B4: 10.8556  Sterimol/L: 16.8336 
 
 Surface and Volume Properties
  Accessible surface: 689.898  Positive charged surface: 455.453  Negative charged surface: 201.198  Volume: 423.125
  Hydrophobic surface: 595.89  Hydrophilic surface: 94.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00381290
ASINEX-ZINC04850180