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PUBCHEM-ZINC06256371

 MMsINC code: MMs03641850
Type: Ionized
Formula: C17H23N4+
SMILES:   [NH+]1(CCNCC1)C(c1nc(ccc1)C)c1ncc(cc1)C
InChI:   InChI=1/C17H22N4/c1-13-6-7-15(19-12-13)17(21-10-8-18-9-11-21)16-5-3-4-14(2)20-16/h3-7,12,17-18H,8-11H2,1-2H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.399 g/mol  logS: -1.17904  SlogP: 0.76644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248325  Sterimol/B1: 3.2482  Sterimol/B2: 5.0937  Sterimol/B3: 5.88499
  Sterimol/B4: 6.32624  Sterimol/L: 13.135 
 
 Surface and Volume Properties
  Accessible surface: 551.911  Positive charged surface: 415.552  Negative charged surface: 136.359  Volume: 302.25
  Hydrophobic surface: 507.244  Hydrophilic surface: 44.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03641849
PUBCHEM-ZINC06256371