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CHEMDIV-ZINC03907554

 MMsINC code: MMs00919664
Type: Neutral
Formula: C25H35NO2
SMILES:   O1CCN(CC1)CC(C(O)(CCCC)c1ccc(cc1)CC)c1ccccc1
InChI:   InChI=1/C25H35NO2/c1-3-5-15-25(27,23-13-11-21(4-2)12-14-23)24(22-9-7-6-8-10-22)20-26-16-18-28-19-17-26/h6-14,24,27H,3-5,15-20H2,1-2H3/t24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.56 g/mol  logS: -5.59776  SlogP: 5.05427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18022  Sterimol/B1: 2.48982  Sterimol/B2: 4.51264  Sterimol/B3: 4.93001
  Sterimol/B4: 11.6884  Sterimol/L: 15.6402 
 
 Surface and Volume Properties
  Accessible surface: 671.525  Positive charged surface: 514.118  Negative charged surface: 157.407  Volume: 412.5
  Hydrophobic surface: 598.376  Hydrophilic surface: 73.149
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00919665
CHEMDIV-ZINC03907554