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PUBCHEM-ZINC01842963

 MMsINC code: MMs02822359
Type: Neutral
Formula: C18H23NO
SMILES:   O(CC(NC(Cc1ccccc1)C)C)c1ccccc1
InChI:   InChI=1/C18H23NO/c1-15(13-17-9-5-3-6-10-17)19-16(2)14-20-18-11-7-4-8-12-18/h3-12,15-16,19H,13-14H2,1-2H3/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.388 g/mol  logS: -3.68599  SlogP: 3.67467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130343  Sterimol/B1: 2.49067  Sterimol/B2: 3.07602  Sterimol/B3: 3.94653
  Sterimol/B4: 8.76082  Sterimol/L: 13.6627 
 
 Surface and Volume Properties
  Accessible surface: 537.311  Positive charged surface: 341.682  Negative charged surface: 195.63  Volume: 297.5
  Hydrophobic surface: 490.523  Hydrophilic surface: 46.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02822360
PUBCHEM-ZINC01842963