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PUBCHEM-ZINC03638361

 MMsINC code: MMs03030408
Type: Neutral
Formula: C14H21NO
SMILES:   O1CCCC1CNC(Cc1ccccc1)C
InChI:   InChI=1/C14H21NO/c1-12(10-13-6-3-2-4-7-13)15-11-14-8-5-9-16-14/h2-4,6-7,12,14-15H,5,8-11H2,1H3/t12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.328 g/mol  logS: -2.20908  SlogP: 2.38617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133012  Sterimol/B1: 1.98935  Sterimol/B2: 3.39003  Sterimol/B3: 3.56924
  Sterimol/B4: 8.67862  Sterimol/L: 12.3305 
 
 Surface and Volume Properties
  Accessible surface: 478.075  Positive charged surface: 351.637  Negative charged surface: 126.438  Volume: 243.625
  Hydrophobic surface: 443.738  Hydrophilic surface: 34.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03030409
PUBCHEM-ZINC03638361