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CHEMBRIDGE-ZINC02823909

 MMsINC code: MMs00720275
Type: Neutral
Formula: C13H22N2O2
SMILES:   O(CCOCCNCCCN)c1ccccc1
InChI:   InChI=1/C13H22N2O2/c14-7-4-8-15-9-10-16-11-12-17-13-5-2-1-3-6-13/h1-3,5-6,15H,4,7-12,14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.331 g/mol  logS: -1.23797  SlogP: 1.0204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774157  Sterimol/B1: 2.46338  Sterimol/B2: 3.61219  Sterimol/B3: 3.70073
  Sterimol/B4: 7.04253  Sterimol/L: 16.0727 
 
 Surface and Volume Properties
  Accessible surface: 551.834  Positive charged surface: 429.629  Negative charged surface: 122.205  Volume: 255.875
  Hydrophobic surface: 462.857  Hydrophilic surface: 88.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00720276
CHEMBRIDGE-ZINC02823909