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PUBCHEM-ZINC03607746

 MMsINC code: MMs03020671
Type: Neutral
Formula: C22H31NO2
SMILES:   O(C(Cc1ccccc1)Cc1ccccc1)CC(O)CN(CC)CC
InChI:   InChI=1/C22H31NO2/c1-3-23(4-2)17-21(24)18-25-22(15-19-11-7-5-8-12-19)16-20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.495 g/mol  logS: -3.74169  SlogP: 3.55964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126072  Sterimol/B1: 2.9053  Sterimol/B2: 4.15686  Sterimol/B3: 4.76194
  Sterimol/B4: 9.24054  Sterimol/L: 14.5273 
 
 Surface and Volume Properties
  Accessible surface: 635.185  Positive charged surface: 421.275  Negative charged surface: 213.91  Volume: 371.375
  Hydrophobic surface: 565.969  Hydrophilic surface: 69.216
 
 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


MMs03020672
PUBCHEM-ZINC03607746