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CHEMBRIDGE-ZINC03461097

 MMsINC code: MMs00753260
Type: Neutral
Formula: C21H27NO
SMILES:   O(CCCNCC=C)c1ccc(cc1)C(C)(C)c1ccccc1
InChI:   InChI=1/C21H27NO/c1-4-15-22-16-8-17-23-20-13-11-19(12-14-20)21(2,3)18-9-6-5-7-10-18/h4-7,9-14,22H,1,8,15-17H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.453 g/mol  logS: -5.04702  SlogP: 4.557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05407  Sterimol/B1: 2.6556  Sterimol/B2: 3.90078  Sterimol/B3: 4.296
  Sterimol/B4: 7.41849  Sterimol/L: 19.4202 
 
 Surface and Volume Properties
  Accessible surface: 633.872  Positive charged surface: 419.62  Negative charged surface: 214.253  Volume: 343.5
  Hydrophobic surface: 518.546  Hydrophilic surface: 115.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00753261
CHEMBRIDGE-ZINC03461097