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NCID-ZINC04098599

 MMsINC code: MMs02382731
Type: Neutral
Formula: C14H21NO
SMILES:   OC(CC1N(CCCC1)C)c1ccccc1
InChI:   InChI=1/C14H21NO/c1-15-10-6-5-9-13(15)11-14(16)12-7-3-2-4-8-12/h2-4,7-8,13-14,16H,5-6,9-11H2,1H3/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.328 g/mol  logS: -2.00971  SlogP: 2.6899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879747  Sterimol/B1: 2.04251  Sterimol/B2: 2.19935  Sterimol/B3: 4.57345
  Sterimol/B4: 6.40201  Sterimol/L: 14.169 
 
 Surface and Volume Properties
  Accessible surface: 459.531  Positive charged surface: 327.601  Negative charged surface: 131.93  Volume: 236.875
  Hydrophobic surface: 422.946  Hydrophilic surface: 36.585
 
 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


MMs02382732
NCID-ZINC04098599