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ACROSORGANICS-ZINC02556737

 MMsINC code: MMs00014223
Type: Neutral
Formula: C7H16N2O
SMILES:   O(CCN1CCNCC1)C
InChI:   InChI=1/C7H16N2O/c1-10-7-6-9-4-2-8-3-5-9/h8H,2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.218 g/mol  logS: 0.45315  SlogP: -0.462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18464  Sterimol/B1: 2.54974  Sterimol/B2: 3.1432  Sterimol/B3: 4.1817
  Sterimol/B4: 4.30986  Sterimol/L: 10.9982 
 
 Surface and Volume Properties
  Accessible surface: 361.555  Positive charged surface: 345.206  Negative charged surface: 16.3491  Volume: 160
  Hydrophobic surface: 321.158  Hydrophilic surface: 40.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00014224
ACROSORGANICS-ZINC02556737