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CHEMBRIDGE-ZINC04689319

 MMsINC code: MMs00777118
Type: Neutral
Formula: C13H21NO
SMILES:   O(C)c1ccccc1CN(CCCC)C
InChI:   InChI=1/C13H21NO/c1-4-5-10-14(2)11-12-8-6-7-9-13(12)15-3/h6-9H,4-5,10-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.317 g/mol  logS: -2.35091  SlogP: 3.1935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802158  Sterimol/B1: 2.28761  Sterimol/B2: 4.13464  Sterimol/B3: 4.7012
  Sterimol/B4: 4.82231  Sterimol/L: 14.5449 
 
 Surface and Volume Properties
  Accessible surface: 468.536  Positive charged surface: 376.839  Negative charged surface: 91.6967  Volume: 233.875
  Hydrophobic surface: 437.948  Hydrophilic surface: 30.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00777119
CHEMBRIDGE-ZINC04689319