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ALFAAESAR-ZINC02548039

 MMsINC code: MMs00023523
Type: Ionized
Formula: C5H13N2+
SMILES:   [NH3+]C1NCCCC1
InChI:   InChI=1/C5H12N2/c6-5-3-1-2-4-7-5/h5,7H,1-4,6H2/p+1/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-28.3484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.173 g/mol  logS: 0.34067  SlogP: -0.6721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214245  Sterimol/B1: 2.35377  Sterimol/B2: 2.75582  Sterimol/B3: 3.01783
  Sterimol/B4: 4.90967  Sterimol/L: 8.67896 
 
 Surface and Volume Properties
  Accessible surface: 285.775  Positive charged surface: 256.469  Negative charged surface: 29.3065  Volume: 115.375
  Hydrophobic surface: 191.871  Hydrophilic surface: 93.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00023521
ALFAAESAR-ZINC02548039