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PUBCHEM-ZINC03614985

 MMsINC code: MMs03022822
Type: Ionized
Formula: C13H24N3+
SMILES:   [NH+](C(C)C)(C(C)C)CCNc1ncccc1
InChI:   InChI=1/C13H23N3/c1-11(2)16(12(3)4)10-9-15-13-7-5-6-8-14-13/h5-8,11-12H,9-10H2,1-4H3,(H,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.356 g/mol  logS: -1.4168  SlogP: 1.1952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107831  Sterimol/B1: 2.25683  Sterimol/B2: 3.19996  Sterimol/B3: 4.66722
  Sterimol/B4: 6.33597  Sterimol/L: 14.6222 
 
 Surface and Volume Properties
  Accessible surface: 485.306  Positive charged surface: 352.358  Negative charged surface: 132.948  Volume: 256.75
  Hydrophobic surface: 368.65  Hydrophilic surface: 116.656
 
 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:


MMs03022821
PUBCHEM-ZINC03614985