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ASINEX-ZINC00098378

 MMsINC code: MMs00074420
Type: Neutral
Formula: C14H21NO
SMILES:   OC1(CCN(CC1CC)C)c1ccccc1
InChI:   InChI=1/C14H21NO/c1-3-12-11-15(2)10-9-14(12,16)13-7-5-4-6-8-13/h4-8,12,16H,3,9-11H2,1-2H3/t12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.328 g/mol  logS: -2.32316  SlogP: 2.5474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155584  Sterimol/B1: 2.30375  Sterimol/B2: 3.16131  Sterimol/B3: 3.8913
  Sterimol/B4: 7.3385  Sterimol/L: 12.8731 
 
 Surface and Volume Properties
  Accessible surface: 441.142  Positive charged surface: 327.104  Negative charged surface: 114.038  Volume: 238.625
  Hydrophobic surface: 394.441  Hydrophilic surface: 46.701
 
 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


MMs00074421
ASINEX-ZINC00098378