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CHEMBRIDGE-ZINC02266990

 MMsINC code: MMs00705609
Type: Neutral
Formula: C26H27NO2
SMILES:   OC(CC#CCN(Cc1ccccc1)CCO)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H27NO2/c28-21-20-27(22-23-12-4-1-5-13-23)19-11-10-18-26(29,24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-9,12-17,28-29H,18-22H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.507 g/mol  logS: -5.19721  SlogP: 4.38841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121223  Sterimol/B1: 2.64345  Sterimol/B2: 3.93851  Sterimol/B3: 4.48908
  Sterimol/B4: 8.05312  Sterimol/L: 17.3358 
 
 Surface and Volume Properties
  Accessible surface: 658.187  Positive charged surface: 436.792  Negative charged surface: 221.395  Volume: 401.5
  Hydrophobic surface: 562.045  Hydrophilic surface: 96.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00705610
CHEMBRIDGE-ZINC02266990