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PUBCHEM-ZINC05849622

 MMsINC code: MMs03415981
Type: Ionized
Formula: C5H13N2O+
SMILES:   OC(N)C1[NH2+]CCC1
InChI:   InChI=1/C5H12N2O/c6-5(8)4-2-1-3-7-4/h4-5,7-8H,1-3,6H2/p+1/t4-,5+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.65363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.172 g/mol  logS: 0.74498  SlogP: -2.0107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285863  Sterimol/B1: 2.8482  Sterimol/B2: 3.16399  Sterimol/B3: 3.65548
  Sterimol/B4: 3.68455  Sterimol/L: 9.11599 
 
 Surface and Volume Properties
  Accessible surface: 295.46  Positive charged surface: 254.432  Negative charged surface: 41.0279  Volume: 123.625
  Hydrophobic surface: 160.722  Hydrophilic surface: 134.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03415980
PUBCHEM-ZINC05849622