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PUBCHEM-ZINC05925814

 MMsINC code: MMs03446506
Type: Ionized
Formula: C5H15N2+
SMILES:   [NH3+]C(N(C)C)CC
InChI:   InChI=1/C5H14N2/c1-4-5(6)7(2)3/h5H,4,6H2,1-3H3/p+1/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-11.7439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.189 g/mol  logS: 0.43489  SlogP: -0.474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247575  Sterimol/B1: 2.62289  Sterimol/B2: 2.99272  Sterimol/B3: 3.50047
  Sterimol/B4: 3.60228  Sterimol/L: 9.52419 
 
 Surface and Volume Properties
  Accessible surface: 305.307  Positive charged surface: 277.063  Negative charged surface: 28.2433  Volume: 128.25
  Hydrophobic surface: 232.291  Hydrophilic surface: 73.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03446505
PUBCHEM-ZINC05925814