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ENAMINE-ZINC04205087

 MMsINC code: MMs01533520
Type: Neutral
Formula: C9H18N2O
SMILES:   O=C1N(CCCCC1)CCCN
InChI:   InChI=1/C9H18N2O/c10-6-4-8-11-7-3-1-2-5-9(11)12/h1-8,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.31946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.256 g/mol  logS: -0.18632  SlogP: 0.7378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951741  Sterimol/B1: 2.97344  Sterimol/B2: 3.13548  Sterimol/B3: 3.34427
  Sterimol/B4: 4.72971  Sterimol/L: 12.51 
 
 Surface and Volume Properties
  Accessible surface: 386.561  Positive charged surface: 308.639  Negative charged surface: 77.922  Volume: 185.625
  Hydrophobic surface: 289.385  Hydrophilic surface: 97.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01533521
ENAMINE-ZINC04205087