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PUBCHEM-ZINC06585028

 MMsINC code: MMs03809634
Type: Ionized
Formula: C13H22N3+
SMILES:   [NH+]1(CCCCC1)CCCNc1ccncc1
InChI:   InChI=1/C13H21N3/c1-2-10-16(11-3-1)12-4-7-15-13-5-8-14-9-6-13/h5-6,8-9H,1-4,7,10-12H2,(H,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.34 g/mol  logS: -0.75262  SlogP: 0.9524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037978  Sterimol/B1: 2.47468  Sterimol/B2: 2.90487  Sterimol/B3: 3.69452
  Sterimol/B4: 4.8624  Sterimol/L: 16.1459 
 
 Surface and Volume Properties
  Accessible surface: 491.262  Positive charged surface: 412.383  Negative charged surface: 78.8785  Volume: 246.75
  Hydrophobic surface: 431.792  Hydrophilic surface: 59.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03809633
PUBCHEM-ZINC06585028