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AURORAFEINCHEMIE-ZINC04072758

 MMsINC code: MMs00466176
Type: Neutral
Formula: C25H29NO
SMILES:   O(CC(NCCC(c1ccccc1)c1ccccc1)C)c1ccc(cc1)C
InChI:   InChI=1/C25H29NO/c1-20-13-15-24(16-14-20)27-19-21(2)26-18-17-25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,21,25-26H,17-19H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.513 g/mol  logS: -5.67693  SlogP: 5.57412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106326  Sterimol/B1: 3.55252  Sterimol/B2: 4.76289  Sterimol/B3: 6.15553
  Sterimol/B4: 6.59967  Sterimol/L: 18.8652 
 
 Surface and Volume Properties
  Accessible surface: 698.18  Positive charged surface: 440.351  Negative charged surface: 257.829  Volume: 392.25
  Hydrophobic surface: 664.895  Hydrophilic surface: 33.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00466177
AURORAFEINCHEMIE-ZINC04072758