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PUBCHEM-ZINC06698070

 MMsINC code: MMs03843109
Type: Neutral
Formula: C18H23NO
SMILES:   OC(CNCc1ccc(cc1)C(C)C)c1ccccc1
InChI:   InChI=1/C18H23NO/c1-14(2)16-10-8-15(9-11-16)12-19-13-18(20)17-6-4-3-5-7-17/h3-11,14,18-20H,12-13H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.388 g/mol  logS: -4.1951  SlogP: 3.9951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445348  Sterimol/B1: 2.56416  Sterimol/B2: 3.29978  Sterimol/B3: 4.20294
  Sterimol/B4: 4.65458  Sterimol/L: 18.7419 
 
 Surface and Volume Properties
  Accessible surface: 567.976  Positive charged surface: 364.745  Negative charged surface: 203.231  Volume: 296.25
  Hydrophobic surface: 466.056  Hydrophilic surface: 101.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03843110
PUBCHEM-ZINC06698070