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PUBCHEM-ZINC05817292

 MMsINC code: MMs03396485
Type: Neutral
Formula: C18H23NO
SMILES:   O(Cc1ccccc1)c1ccc(cc1)CNCC(C)C
InChI:   InChI=1/C18H23NO/c1-15(2)12-19-13-16-8-10-18(11-9-16)20-14-17-6-4-3-5-7-17/h3-11,15,19H,12-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.388 g/mol  logS: -3.67441  SlogP: 4.544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04143  Sterimol/B1: 2.56892  Sterimol/B2: 3.88016  Sterimol/B3: 4.09358
  Sterimol/B4: 4.72255  Sterimol/L: 19.2893 
 
 Surface and Volume Properties
  Accessible surface: 579.88  Positive charged surface: 380.719  Negative charged surface: 199.161  Volume: 297.75
  Hydrophobic surface: 513.169  Hydrophilic surface: 66.711
 
 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


MMs03396486
PUBCHEM-ZINC05817292