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ASINEX-ZINC00250491

 MMsINC code: MMs00099537
Type: Neutral
Formula: C21H27NO2
SMILES:   O(C(c1ccccc1)c1ccccc1)CC(O)CN1CCCCC1
InChI:   InChI=1/C21H27NO2/c23-20(16-22-14-8-3-9-15-22)17-24-21(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,20-21,23H,3,8-9,14-17H2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.452 g/mol  logS: -3.71848  SlogP: 3.7349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842821  Sterimol/B1: 2.32395  Sterimol/B2: 3.77195  Sterimol/B3: 4.07663
  Sterimol/B4: 9.33149  Sterimol/L: 15.7517 
 
 Surface and Volume Properties
  Accessible surface: 632.146  Positive charged surface: 431.676  Negative charged surface: 200.471  Volume: 346.125
  Hydrophobic surface: 595.366  Hydrophilic surface: 36.78
 
 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


MMs00099538
ASINEX-ZINC00250491