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CHEMDIV-ZINC05153296

 MMsINC code: MMs00993552
Type: Neutral
Formula: C26H29NO2
SMILES:   O1CCN(CC1)CC(C(O)(c1ccc(cc1)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H29NO2/c1-21-12-14-24(15-13-21)26(28,23-10-6-3-7-11-23)25(22-8-4-2-5-9-22)20-27-16-18-29-19-17-27/h2-15,25,28H,16-20H2,1H3/t25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.523 g/mol  logS: -5.29102  SlogP: 4.65842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233169  Sterimol/B1: 3.21903  Sterimol/B2: 5.57363  Sterimol/B3: 5.77476
  Sterimol/B4: 8.60522  Sterimol/L: 15.6987 
 
 Surface and Volume Properties
  Accessible surface: 648.38  Positive charged surface: 442.282  Negative charged surface: 206.098  Volume: 402.625
  Hydrophobic surface: 620.609  Hydrophilic surface: 27.771
 
 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


MMs00993553
CHEMDIV-ZINC05153296