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PUBCHEM-ZINC01999764

 MMsINC code: MMs02842126
Type: Neutral
Formula: C20H27NO
SMILES:   O(C(c1c(cc(cc1C)C)C)c1ccccc1)CCN(C)C
InChI:   InChI=1/C20H27NO/c1-15-13-16(2)19(17(3)14-15)20(22-12-11-21(4)5)18-9-7-6-8-10-18/h6-10,13-14,20H,11-12H2,1-5H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.442 g/mol  logS: -4.58863  SlogP: 4.37496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243405  Sterimol/B1: 2.93828  Sterimol/B2: 2.94934  Sterimol/B3: 5.68226
  Sterimol/B4: 8.20376  Sterimol/L: 14.2172 
 
 Surface and Volume Properties
  Accessible surface: 566.31  Positive charged surface: 403.514  Negative charged surface: 162.795  Volume: 329.125
  Hydrophobic surface: 565.828  Hydrophilic surface: 0.48199999999997
 
 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


MMs02842127
PUBCHEM-ZINC01999764