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OAKWOOD-ZINC04243954

 MMsINC code: MMs02549186
Type: Tautomer
Formula: C9H19N3+2
SMILES:   [nH+]1ccn(CCC)c1C[NH2+]CC
InChI:   InChI=1/C9H17N3/c1-3-6-12-7-5-11-9(12)8-10-4-2/h5,7,10H,3-4,6,8H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.272 g/mol  logS: -0.26284  SlogP: 0.3283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120465  Sterimol/B1: 2.18686  Sterimol/B2: 2.79439  Sterimol/B3: 3.16666
  Sterimol/B4: 8.2981  Sterimol/L: 11.3494 
 
 Surface and Volume Properties
  Accessible surface: 417.19  Positive charged surface: 366.071  Negative charged surface: 51.1191  Volume: 194.25
  Hydrophobic surface: 260.498  Hydrophilic surface: 156.692
 
 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:


MMs02549185
OAKWOOD-ZINC04243954