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PUBCHEM-ZINC05831871

 MMsINC code: MMs03405973
Type: Ionized
Formula: C19H32N5+
SMILES:   [NH+]1(CCC\N=C(\c2nc(ccc2)\C(=N\CCC1)\C)/C)CCN(C)C
InChI:   InChI=1/C19H31N5/c1-16-18-8-5-9-19(22-18)17(2)21-11-7-13-24(12-6-10-20-16)15-14-23(3)4/h5,8-9H,6-7,10-15H2,1-4H3/p+1/b20-16-,21-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.5 g/mol  logS: -1.57043  SlogP: 0.9399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.452491  Sterimol/B1: 2.37674  Sterimol/B2: 4.83876  Sterimol/B3: 5.20556
  Sterimol/B4: 9.19807  Sterimol/L: 13.6097 
 
 Surface and Volume Properties
  Accessible surface: 578.384  Positive charged surface: 476.435  Negative charged surface: 101.95  Volume: 362.5
  Hydrophobic surface: 531.782  Hydrophilic surface: 46.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs03405972
PUBCHEM-ZINC05831871