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IBS-ZINC02311253

 MMsINC code: MMs01829496
Type: Neutral
Formula: C21H21FN5+
SMILES:   Fc1cc2c3ncnc(N4CC[NH+](CC4)Cc4ccccc4)c3[nH]c2cc1
InChI:   InChI=1/C21H20FN5/c22-16-6-7-18-17(12-16)19-20(25-18)21(24-14-23-19)27-10-8-26(9-11-27)13-15-4-2-1-3-5-15/h1-7,12,14,25H,8-11,13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.432 g/mol  logS: -4.71701  SlogP: 2.4217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436757  Sterimol/B1: 2.46192  Sterimol/B2: 3.49279  Sterimol/B3: 4.49886
  Sterimol/B4: 7.57267  Sterimol/L: 17.9256 
 
 Surface and Volume Properties
  Accessible surface: 618.308  Positive charged surface: 407.182  Negative charged surface: 205.958  Volume: 349.5
  Hydrophobic surface: 515.386  Hydrophilic surface: 102.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01829497
IBS-ZINC02311253