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ASINEX-ZINC03147627

 MMsINC code: MMs00286855
Type: Neutral
Formula: C21H31NO2
SMILES:   O1CCC2(CC1(CC)C)CCCN(C2)CCC(=O)c1ccccc1
InChI:   InChI=1/C21H31NO2/c1-3-20(2)16-21(12-15-24-20)11-7-13-22(17-21)14-10-19(23)18-8-5-4-6-9-18/h4-6,8-9H,3,7,10-17H2,1-2H3/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.484 g/mol  logS: -3.52408  SlogP: 4.3207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605486  Sterimol/B1: 2.96009  Sterimol/B2: 3.08556  Sterimol/B3: 4.89933
  Sterimol/B4: 5.31095  Sterimol/L: 19.3185 
 
 Surface and Volume Properties
  Accessible surface: 606.512  Positive charged surface: 431.128  Negative charged surface: 175.384  Volume: 350.625
  Hydrophobic surface: 536.865  Hydrophilic surface: 69.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00286856
ASINEX-ZINC03147627