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OAKWOOD-ZINC02599636

 MMsINC code: MMs02547411
Type: Tautomer
Formula: C19H24FN4+3
SMILES:   Fc1ccc(cc1)-c1[nH+]c2n(C=CC(=C2)C)c1C[NH+]1CC[NH2+]CC1
InChI:   InChI=1/C19H21FN4/c1-14-6-9-24-17(13-23-10-7-21-8-11-23)19(22-18(24)12-14)15-2-4-16(20)5-3-15/h2-6,9,12,21H,7-8,10-11,13H2,1H3/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.427 g/mol  logS: -3.50326  SlogP: 0.2242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148404  Sterimol/B1: 3.31252  Sterimol/B2: 4.33739  Sterimol/B3: 5.01095
  Sterimol/B4: 7.09984  Sterimol/L: 13.7697 
 
 Surface and Volume Properties
  Accessible surface: 585.198  Positive charged surface: 441.919  Negative charged surface: 143.278  Volume: 331.125
  Hydrophobic surface: 461.742  Hydrophilic surface: 123.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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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Parent related molecule:


MMs02547410
OAKWOOD-ZINC02599636