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IBS-ZINC05217327

 MMsINC code: MMs01932185
Type: Neutral
Formula: C18H24N2O2
SMILES:   O(C)c1cc2[nH]cc(c2cc1)C(=O)CN1CCCCC1CC
InChI:   InChI=1/C18H24N2O2/c1-3-13-6-4-5-9-20(13)12-18(21)16-11-19-17-10-14(22-2)7-8-15(16)17/h7-8,10-11,13,19H,3-6,9,12H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.402 g/mol  logS: -3.21109  SlogP: 3.6237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475355  Sterimol/B1: 2.44448  Sterimol/B2: 2.44645  Sterimol/B3: 4.45853
  Sterimol/B4: 7.04491  Sterimol/L: 17.0223 
 
 Surface and Volume Properties
  Accessible surface: 565.343  Positive charged surface: 406.299  Negative charged surface: 153.633  Volume: 306.75
  Hydrophobic surface: 464.689  Hydrophilic surface: 100.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01932186
IBS-ZINC05217327