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PUBCHEM-ZINC06268728

 MMsINC code: MMs03649555
Type: Ionized
Formula: C16H21N4+
SMILES:   [NH+]1(CCNCC1)C(c1ccncc1C)c1ncccc1
InChI:   InChI=1/C16H20N4/c1-13-12-18-7-5-14(13)16(15-4-2-3-6-19-15)20-10-8-17-9-11-20/h2-7,12,16-17H,8-11H2,1H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.372 g/mol  logS: -0.71273  SlogP: 0.45802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.342228  Sterimol/B1: 2.13461  Sterimol/B2: 3.32853  Sterimol/B3: 6.58369
  Sterimol/B4: 8.49504  Sterimol/L: 11.6124 
 
 Surface and Volume Properties
  Accessible surface: 503.154  Positive charged surface: 396.792  Negative charged surface: 106.362  Volume: 284.625
  Hydrophobic surface: 442.363  Hydrophilic surface: 60.791
 
 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:


MMs03649554
PUBCHEM-ZINC06268728