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ENAMINE-ZINC03184601

 MMsINC code: MMs01298958
Type: Neutral
Formula: C16H20N5+
SMILES:   [nH+]1c2c(n3c1N=C(NC3C1CCC(=CC1)C)N)cccc2
InChI:   InChI=1/C16H19N5/c1-10-6-8-11(9-7-10)14-19-15(17)20-16-18-12-4-2-3-5-13(12)21(14)16/h2-6,11,14H,7-9H2,1H3,(H3,17,18,19,20)/p+1/t11-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-69.0738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.371 g/mol  logS: -3.89003  SlogP: 2.3453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11778  Sterimol/B1: 2.39781  Sterimol/B2: 2.88741  Sterimol/B3: 4.27092
  Sterimol/B4: 8.30288  Sterimol/L: 13.5147 
 
 Surface and Volume Properties
  Accessible surface: 512.885  Positive charged surface: 366.277  Negative charged surface: 146.608  Volume: 280.75
  Hydrophobic surface: 342.367  Hydrophilic surface: 170.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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


MMs01298959
ENAMINE-ZINC03184601