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ASINEX-ZINC00096669

 MMsINC code: MMs00074201
Type: Neutral
Formula: C17H24N2O2
SMILES:   O1CCN(CC1)CC(O)Cn1c2c(cccc2)c(C)c1C
InChI:   InChI=1/C17H24N2O2/c1-13-14(2)19(17-6-4-3-5-16(13)17)12-15(20)11-18-7-9-21-10-8-18/h3-6,15,20H,7-12H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.391 g/mol  logS: -2.02948  SlogP: 2.21764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893357  Sterimol/B1: 2.59517  Sterimol/B2: 3.33509  Sterimol/B3: 4.15483
  Sterimol/B4: 7.86568  Sterimol/L: 14.9087 
 
 Surface and Volume Properties
  Accessible surface: 541.018  Positive charged surface: 388.121  Negative charged surface: 147.085  Volume: 297.875
  Hydrophobic surface: 495.058  Hydrophilic surface: 45.96
 
 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


MMs00074202
ASINEX-ZINC00096669