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ASINEX-ZINC05001653

 MMsINC code: MMs00430937
Type: Neutral
Formula: C17H25N4S+
SMILES:   S(Cc1ccccc1)c1nnc(n1C)C[NH2+]C1CCCCC1
InChI:   InChI=1/C17H24N4S/c1-21-16(12-18-15-10-6-3-7-11-15)19-20-17(21)22-13-14-8-4-2-5-9-14/h2,4-5,8-9,15,18H,3,6-7,10-13H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.481 g/mol  logS: -4.2875  SlogP: 3.3955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361115  Sterimol/B1: 2.0281  Sterimol/B2: 2.68385  Sterimol/B3: 4.49433
  Sterimol/B4: 6.32361  Sterimol/L: 20.686 
 
 Surface and Volume Properties
  Accessible surface: 614.325  Positive charged surface: 440.302  Negative charged surface: 174.023  Volume: 326.375
  Hydrophobic surface: 524.63  Hydrophilic surface: 89.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00430938
ASINEX-ZINC05001653