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CHEMBRIDGE-ZINC04906184

 MMsINC code: MMs00810368
Type: Neutral
Formula: C25H35NO2
SMILES:   O1C(CN(CC1C)CCCCOc1ccc(cc1)C(C)(C)c1ccccc1)C
InChI:   InChI=1/C25H35NO2/c1-20-18-26(19-21(2)28-20)16-8-9-17-27-24-14-12-23(13-15-24)25(3,4)22-10-6-5-7-11-22/h5-7,10-15,20-21H,8-9,16-19H2,1-4H3/t20-,21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.56 g/mol  logS: -5.82941  SlogP: 5.2807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457263  Sterimol/B1: 2.90536  Sterimol/B2: 4.33596  Sterimol/B3: 4.59174
  Sterimol/B4: 6.05542  Sterimol/L: 22.4477 
 
 Surface and Volume Properties
  Accessible surface: 733.938  Positive charged surface: 522.182  Negative charged surface: 211.756  Volume: 411.625
  Hydrophobic surface: 644.781  Hydrophilic surface: 89.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules


MMs00810369
CHEMBRIDGE-ZINC04906184