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APOLLO-ZINC02529143

 MMsINC code: MMs00052935
Type: Neutral
Formula: C9H20N2O
SMILES:   O(CCC)CCN1CCNCC1
InChI:   InChI=1/C9H20N2O/c1-2-8-12-9-7-11-5-3-10-4-6-11/h10H,2-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.272 g/mol  logS: -0.07583  SlogP: 0.3182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133639  Sterimol/B1: 2.37564  Sterimol/B2: 3.66542  Sterimol/B3: 3.75967
  Sterimol/B4: 4.96954  Sterimol/L: 12.7037 
 
 Surface and Volume Properties
  Accessible surface: 427.853  Positive charged surface: 386.128  Negative charged surface: 41.7244  Volume: 192.625
  Hydrophobic surface: 369.36  Hydrophilic surface: 58.493
 
 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


MMs00052936
APOLLO-ZINC02529143