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ASINEX-ZINC04006694

 MMsINC code: MMs00295739
Type: Neutral
Formula: C18H19NO2
SMILES:   OC(=O)C1(CC(Nc2ccccc2)CC1)c1ccccc1
InChI:   InChI=1/C18H19NO2/c20-17(21)18(14-7-3-1-4-8-14)12-11-16(13-18)19-15-9-5-2-6-10-15/h1-10,16,19H,11-13H2,(H,20,21)/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.355 g/mol  logS: -3.50982  SlogP: 3.6736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806694  Sterimol/B1: 2.47559  Sterimol/B2: 3.047  Sterimol/B3: 4.41778
  Sterimol/B4: 6.72895  Sterimol/L: 15.6642 
 
 Surface and Volume Properties
  Accessible surface: 520.103  Positive charged surface: 298.159  Negative charged surface: 221.944  Volume: 282.375
  Hydrophobic surface: 434.121  Hydrophilic surface: 85.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00295740
ASINEX-ZINC04006694