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NCID-ZINC01655628

 MMsINC code: MMs02294207
Type: Neutral
Formula: C5H14N2
SMILES:   N(CCNC)CC
InChI:   InChI=1/C5H14N2/c1-3-7-5-4-6-2/h6-7H,3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.62353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.181 g/mol  logS: 0.54837  SlogP: -0.1847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542505  Sterimol/B1: 2.32822  Sterimol/B2: 2.50934  Sterimol/B3: 2.84478
  Sterimol/B4: 3.28507  Sterimol/L: 12.0613 
 
 Surface and Volume Properties
  Accessible surface: 327.673  Positive charged surface: 291.235  Negative charged surface: 36.438  Volume: 127.625
  Hydrophobic surface: 258.102  Hydrophilic surface: 69.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02294208
NCID-ZINC01655628


MMs02294209
NCID-ZINC01655628