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ASINEX-ZINC04873632

 MMsINC code: MMs00391297
Type: Tautomer
Formula: C19H31FN6+2
SMILES:   Fc1ccc(cc1)Cn1nnnc1C([NH+]1CC[NH+](CC1)CC)CC(C)C
InChI:   InChI=1/C19H29FN6/c1-4-24-9-11-25(12-10-24)18(13-15(2)3)19-21-22-23-26(19)14-16-5-7-17(20)8-6-16/h5-8,15,18H,4,9-14H2,1-3H3/p+2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.497 g/mol  logS: -2.8802  SlogP: 0.1129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208978  Sterimol/B1: 3.84272  Sterimol/B2: 4.35224  Sterimol/B3: 6.16908
  Sterimol/B4: 7.67892  Sterimol/L: 14.6219 
 
 Surface and Volume Properties
  Accessible surface: 615.814  Positive charged surface: 408.38  Negative charged surface: 174.576  Volume: 374.125
  Hydrophobic surface: 481.352  Hydrophilic surface: 134.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:


MMs00391296
ASINEX-ZINC04873632