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OAKWOOD-ZINC02528070

 MMsINC code: MMs02544368
Type: Tautomer
Formula: C9H19N2+
SMILES:   [NH2+](CCCCCC)CCC#N
InChI:   InChI=1/C9H18N2/c1-2-3-4-5-8-11-9-6-7-10/h11H,2-6,8-9H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.32211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.265 g/mol  logS: -1.66702  SlogP: 1.04378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343442  Sterimol/B1: 2.37792  Sterimol/B2: 2.38279  Sterimol/B3: 2.38622
  Sterimol/B4: 3.03671  Sterimol/L: 16.5562 
 
 Surface and Volume Properties
  Accessible surface: 431.384  Positive charged surface: 345.66  Negative charged surface: 85.7244  Volume: 189.5
  Hydrophobic surface: 295.271  Hydrophilic surface: 136.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02544367
OAKWOOD-ZINC02528070