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ASINEX-ZINC04873743

 MMsINC code: MMs00391367
Type: Ionized
Formula: C23H28FN6O+
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CC[NH+](CC1)CC=C)c1ccccc1OC
InChI:   InChI=1/C23H27FN6O/c1-3-12-28-13-15-29(16-14-28)22(20-6-4-5-7-21(20)31-2)23-25-26-27-30(23)17-18-8-10-19(24)11-9-18/h3-11,22H,1,12-17H2,2H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -3.33247  SlogP: 1.7069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147949  Sterimol/B1: 2.33445  Sterimol/B2: 2.57601  Sterimol/B3: 7.1516
  Sterimol/B4: 8.82137  Sterimol/L: 17.5039 
 
 Surface and Volume Properties
  Accessible surface: 663.59  Positive charged surface: 444.863  Negative charged surface: 186.436  Volume: 417.75
  Hydrophobic surface: 554.178  Hydrophilic surface: 109.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs00391366
ASINEX-ZINC04873743