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CHEMDIV-ZINC02923957

 MMsINC code: MMs00891968
Type: Neutral
Formula: C13H21NO
SMILES:   O(CCCNCc1ccc(cc1)C)CC
InChI:   InChI=1/C13H21NO/c1-3-15-10-4-9-14-11-13-7-5-12(2)6-8-13/h5-8,14H,3-4,9-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.406 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: 0.0487382  Sterimol/B1: 2.13386  Sterimol/B2: 3.57825  Sterimol/B3: 3.70573
  Sterimol/B4: 4.79195  Sterimol/L: 18.1083 
 
 Surface and Volume Properties
  Accessible surface: 509.47  Positive charged surface: 375.902  Negative charged surface: 133.568  Volume: 239.125
  Hydrophobic surface: 458.045  Hydrophilic surface: 51.425
 
 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


MMs00891969
CHEMDIV-ZINC02923957