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ACROSORGANICS-ZINC00157617

 MMsINC code: MMs00005753
Type: Neutral
Formula: C6H14N2O
SMILES:   OCCN1CCNCC1
InChI:   InChI=1/C6H14N2O/c9-6-5-8-3-1-7-2-4-8/h7,9H,1-6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.191 g/mol  logS: 0.79833  SlogP: -1.1161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189161  Sterimol/B1: 2.40288  Sterimol/B2: 3.15951  Sterimol/B3: 3.21779
  Sterimol/B4: 5.14691  Sterimol/L: 9.81517 
 
 Surface and Volume Properties
  Accessible surface: 324.677  Positive charged surface: 297.366  Negative charged surface: 27.3111  Volume: 138.25
  Hydrophobic surface: 240.774  Hydrophilic surface: 83.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00005754
ACROSORGANICS-ZINC00157617