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OAKWOOD-ZINC04243945

 MMsINC code: MMs02549167
Type: Tautomer
Formula: C11H23N3+2
SMILES:   [nH+]1ccn(CCCC)c1C[NH2+]C(C)C
InChI:   InChI=1/C11H21N3/c1-4-5-7-14-8-6-12-11(14)9-13-10(2)3/h6,8,10,13H,4-5,7,9H2,1-3H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.326 g/mol  logS: -1.10527  SlogP: 1.1069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125219  Sterimol/B1: 2.27917  Sterimol/B2: 2.83099  Sterimol/B3: 3.68125
  Sterimol/B4: 8.89078  Sterimol/L: 11.6405 
 
 Surface and Volume Properties
  Accessible surface: 467.511  Positive charged surface: 396.829  Negative charged surface: 70.6824  Volume: 230.5
  Hydrophobic surface: 302.676  Hydrophilic surface: 164.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs02549166
OAKWOOD-ZINC04243945