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ASINEX-ZINC00293168

 MMsINC code: MMs00111301
Type: Neutral
Formula: C15H23NO
SMILES:   O(C)c1cc(ccc1)CNC1CCCCC1C
InChI:   InChI=1/C15H23NO/c1-12-6-3-4-9-15(12)16-11-13-7-5-8-14(10-13)17-2/h5,7-8,10,12,15-16H,3-4,6,9,11H2,1-2H3/t12-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.355 g/mol  logS: -2.84867  SlogP: 3.6299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478164  Sterimol/B1: 2.26771  Sterimol/B2: 2.82748  Sterimol/B3: 3.54004
  Sterimol/B4: 6.64501  Sterimol/L: 15.4215 
 
 Surface and Volume Properties
  Accessible surface: 495.588  Positive charged surface: 373.856  Negative charged surface: 121.732  Volume: 256.125
  Hydrophobic surface: 454.172  Hydrophilic surface: 41.416
 
 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


MMs00111302
ASINEX-ZINC00293168