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ASINEX-ZINC04847928

 MMsINC code: MMs00378267
Type: Ionized
Formula: C21H26FN6+
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CC[NH+](CC1)C)c1ccc(cc1)C
InChI:   InChI=1/C21H25FN6/c1-16-3-7-18(8-4-16)20(27-13-11-26(2)12-14-27)21-23-24-25-28(21)15-17-5-9-19(22)10-6-17/h3-10,20H,11-15H2,1-2H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.479 g/mol  logS: -3.25978  SlogP: 1.45052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268299  Sterimol/B1: 4.04824  Sterimol/B2: 4.90355  Sterimol/B3: 6.42866
  Sterimol/B4: 7.21734  Sterimol/L: 14.1635 
 
 Surface and Volume Properties
  Accessible surface: 635.493  Positive charged surface: 413.794  Negative charged surface: 188.262  Volume: 380
  Hydrophobic surface: 548.842  Hydrophilic surface: 86.651
 
 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:


MMs00378265
ASINEX-ZINC04847928