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PUBCHEM-ZINC03705472

 MMsINC code: MMs03051285
Type: Neutral
Formula: C18H23NO
SMILES:   O(Cc1ccccc1)c1ccc(cc1C(C)C)C(N)C
InChI:   InChI=1/C18H23NO/c1-13(2)17-11-16(14(3)19)9-10-18(17)20-12-15-7-5-4-6-8-15/h4-11,13-14H,12,19H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.388 g/mol  logS: -4.3862  SlogP: 4.7706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105936  Sterimol/B1: 2.51289  Sterimol/B2: 2.51782  Sterimol/B3: 4.87202
  Sterimol/B4: 7.13251  Sterimol/L: 16.1401 
 
 Surface and Volume Properties
  Accessible surface: 566.79  Positive charged surface: 377.473  Negative charged surface: 189.317  Volume: 297.125
  Hydrophobic surface: 445.862  Hydrophilic surface: 120.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03051286
PUBCHEM-ZINC03705472