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CHEMDIV-ZINC02923723

 MMsINC code: MMs00891891
Type: Neutral
Formula: C13H21NO
SMILES:   O(CCCNCc1cc(ccc1)C)CC
InChI:   InChI=1/C13H21NO/c1-3-15-9-5-8-14-11-13-7-4-6-12(2)10-13/h4,6-7,10,14H,3,5,8-9,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.317 g/mol  logS: -2.27092  SlogP: 2.77762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047832  Sterimol/B1: 2.36012  Sterimol/B2: 3.6383  Sterimol/B3: 4.44019
  Sterimol/B4: 4.75408  Sterimol/L: 16.9007 
 
 Surface and Volume Properties
  Accessible surface: 500.972  Positive charged surface: 376.631  Negative charged surface: 124.342  Volume: 236.375
  Hydrophobic surface: 450.035  Hydrophilic surface: 50.937
 
 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


MMs00891892
CHEMDIV-ZINC02923723