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ASINEX-ZINC01817887

 MMsINC code: MMs00258554
Type: Neutral
Formula: C22H29NO2
SMILES:   O(CCC)c1ccc(cc1)C(O)C(CN1CCCC1)c1ccccc1
InChI:   InChI=1/C22H29NO2/c1-2-16-25-20-12-10-19(11-13-20)22(24)21(17-23-14-6-7-15-23)18-8-4-3-5-9-18/h3-5,8-13,21-22,24H,2,6-7,14-17H2,1H3/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.479 g/mol  logS: -3.88946  SlogP: 4.4839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098222  Sterimol/B1: 3.13789  Sterimol/B2: 4.62452  Sterimol/B3: 5.12431
  Sterimol/B4: 5.54037  Sterimol/L: 18.4192 
 
 Surface and Volume Properties
  Accessible surface: 645.182  Positive charged surface: 448.932  Negative charged surface: 196.25  Volume: 359.125
  Hydrophobic surface: 589.406  Hydrophilic surface: 55.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00258555
ASINEX-ZINC01817887