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PUBCHEM-ZINC05575737

 MMsINC code: MMs03311635
Type: Neutral
Formula: C23H31NO2
SMILES:   O(CC(C(O)(c1ccccc1)c1ccccc1)CN1CCCCC1)CC
InChI:   InChI=1/C23H31NO2/c1-2-26-19-22(18-24-16-10-5-11-17-24)23(25,20-12-6-3-7-13-20)21-14-8-4-9-15-21/h3-4,6-9,12-15,22,25H,2,5,10-11,16-19H2,1H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.506 g/mol  logS: -4.12202  SlogP: 4.3726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223114  Sterimol/B1: 2.1748  Sterimol/B2: 3.8786  Sterimol/B3: 4.40288
  Sterimol/B4: 10.3336  Sterimol/L: 12.7046 
 
 Surface and Volume Properties
  Accessible surface: 607.848  Positive charged surface: 448.576  Negative charged surface: 159.272  Volume: 373.625
  Hydrophobic surface: 562.608  Hydrophilic surface: 45.24
 
 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


MMs03311636
PUBCHEM-ZINC05575737