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AURORAFEINCHEMIE-ZINC02155620

 MMsINC code: MMs00451817
Type: Neutral
Formula: C27H29NO2
SMILES:   OC(CC#CCN(C(C(O)c1ccccc1)C)C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H29NO2/c1-22(26(29)23-14-6-3-7-15-23)28(2)21-13-12-20-27(30,24-16-8-4-9-17-24)25-18-10-5-11-19-25/h3-11,14-19,22,26,29-30H,20-21H2,1-2H3/t22-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.534 g/mol  logS: -5.52442  SlogP: 4.77691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653587  Sterimol/B1: 3.46422  Sterimol/B2: 4.24312  Sterimol/B3: 4.8547
  Sterimol/B4: 5.53708  Sterimol/L: 20.7992 
 
 Surface and Volume Properties
  Accessible surface: 703.897  Positive charged surface: 422.586  Negative charged surface: 281.311  Volume: 420.75
  Hydrophobic surface: 599.578  Hydrophilic surface: 104.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00451818
AURORAFEINCHEMIE-ZINC02155620