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PUBCHEM-ZINC03634542

 MMsINC code: MMs03028952
Type: Neutral
Formula: C18H23NO
SMILES:   O(C)c1ccc(cc1)CN(C(Cc1ccccc1)C)C
InChI:   InChI=1/C18H23NO/c1-15(13-16-7-5-4-6-8-16)19(2)14-17-9-11-18(20-3)12-10-17/h4-12,15H,13-14H2,1-3H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.388 g/mol  logS: -3.46329  SlogP: 4.02457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417637  Sterimol/B1: 2.61747  Sterimol/B2: 2.70464  Sterimol/B3: 3.88323
  Sterimol/B4: 5.23817  Sterimol/L: 18.4396 
 
 Surface and Volume Properties
  Accessible surface: 538.967  Positive charged surface: 372.214  Negative charged surface: 166.753  Volume: 293.625
  Hydrophobic surface: 504.374  Hydrophilic surface: 34.593
 
 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


MMs03028953
PUBCHEM-ZINC03634542