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PUBCHEM-ZINC00300397

 MMsINC code: MMs02651758
Type: Neutral
Formula: C14H21NO
SMILES:   OCC1N(CCCC1)Cc1ccccc1C
InChI:   InChI=1/C14H21NO/c1-12-6-2-3-7-13(12)10-15-9-5-4-8-14(15)11-16/h2-3,6-7,14,16H,4-5,8-11H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.328 g/mol  logS: -2.28186  SlogP: 2.60822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177672  Sterimol/B1: 2.68825  Sterimol/B2: 2.71918  Sterimol/B3: 4.39647
  Sterimol/B4: 6.60607  Sterimol/L: 12.1926 
 
 Surface and Volume Properties
  Accessible surface: 434.205  Positive charged surface: 325.514  Negative charged surface: 108.691  Volume: 238.875
  Hydrophobic surface: 395.999  Hydrophilic surface: 38.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02651759
PUBCHEM-ZINC00300397