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PUBCHEM-ZINC02029186

 MMsINC code: MMs02858426
Type: Neutral
Formula: C20H27NO
SMILES:   O(CC(N(CC)CC)C)c1ccccc1Cc1ccccc1
InChI:   InChI=1/C20H27NO/c1-4-21(5-2)17(3)16-22-20-14-10-9-13-19(20)15-18-11-7-6-8-12-18/h6-14,17H,4-5,15-16H2,1-3H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.442 g/mol  logS: -4.11771  SlogP: 4.38647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139511  Sterimol/B1: 2.09699  Sterimol/B2: 5.17688  Sterimol/B3: 5.80667
  Sterimol/B4: 6.39378  Sterimol/L: 14.4472 
 
 Surface and Volume Properties
  Accessible surface: 576.568  Positive charged surface: 372.045  Negative charged surface: 204.523  Volume: 325.5
  Hydrophobic surface: 518.028  Hydrophilic surface: 58.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02858427
PUBCHEM-ZINC02029186