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PUBCHEM-ZINC06584685

 MMsINC code: MMs03809457
Type: Ionized
Formula: C14H24N3+
SMILES:   [NH+]1(CCCCC1)CCCCNc1ncccc1
InChI:   InChI=1/C14H23N3/c1-5-11-17(12-6-1)13-7-4-10-16-14-8-2-3-9-15-14/h2-3,8-9H,1,4-7,10-13H2,(H,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.1822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.367 g/mol  logS: -1.26565  SlogP: 1.3425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297777  Sterimol/B1: 2.49411  Sterimol/B2: 2.89735  Sterimol/B3: 3.69269
  Sterimol/B4: 4.84049  Sterimol/L: 17.7935 
 
 Surface and Volume Properties
  Accessible surface: 522.666  Positive charged surface: 426.676  Negative charged surface: 95.99  Volume: 264.125
  Hydrophobic surface: 453.545  Hydrophilic surface: 69.121
 
 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:


MMs03809456
PUBCHEM-ZINC06584685