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PUBCHEM-ZINC00413126

 MMsINC code: MMs02678743
Type: Ionized
Formula: C17H24FN6O+
SMILES:   Fc1ccc(cc1)C([NH+]1CCC(CC1)C(=O)N)c1nnnn1C(C)C
InChI:   InChI=1/C17H23FN6O/c1-11(2)24-17(20-21-22-24)15(12-3-5-14(18)6-4-12)23-9-7-13(8-10-23)16(19)25/h3-6,11,13,15H,7-10H2,1-2H3,(H2,19,25)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.418 g/mol  logS: -2.21307  SlogP: 0.4537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11888  Sterimol/B1: 2.10228  Sterimol/B2: 2.75635  Sterimol/B3: 5.36481
  Sterimol/B4: 9.49264  Sterimol/L: 15.1692 
 
 Surface and Volume Properties
  Accessible surface: 585.581  Positive charged surface: 363.653  Negative charged surface: 187.89  Volume: 332.75
  Hydrophobic surface: 409.214  Hydrophilic surface: 176.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02678742
PUBCHEM-ZINC00413126