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ASINEX-ZINC04525098

 MMsINC code: MMs00348590
Type: Neutral
Formula: C17H25NO2
SMILES:   O(C(=O)c1ccccc1)C1(CC(N(CC1C)C)C)CC
InChI:   InChI=1/C17H25NO2/c1-5-17(11-14(3)18(4)12-13(17)2)20-16(19)15-9-7-6-8-10-15/h6-10,13-14H,5,11-12H2,1-4H3/t13-,14-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.392 g/mol  logS: -3.27484  SlogP: 3.3523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221033  Sterimol/B1: 2.43661  Sterimol/B2: 3.88188  Sterimol/B3: 4.19998
  Sterimol/B4: 7.98085  Sterimol/L: 13.0365 
 
 Surface and Volume Properties
  Accessible surface: 515.033  Positive charged surface: 351.809  Negative charged surface: 163.225  Volume: 291.875
  Hydrophobic surface: 445.224  Hydrophilic surface: 69.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00348591
ASINEX-ZINC04525098