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PUBCHEM-ZINC02020959

 MMsINC code: MMs02856256
Type: Neutral
Formula: C18H23NO
SMILES:   O(C(c1ccc(cc1)C)c1ccccc1)CCN(C)C
InChI:   InChI=1/C18H23NO/c1-15-9-11-17(12-10-15)18(20-14-13-19(2)3)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.388 g/mol  logS: -3.64079  SlogP: 3.75812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193221  Sterimol/B1: 2.4652  Sterimol/B2: 3.54578  Sterimol/B3: 4.34502
  Sterimol/B4: 10.3335  Sterimol/L: 13.4949 
 
 Surface and Volume Properties
  Accessible surface: 564.614  Positive charged surface: 404.086  Negative charged surface: 160.528  Volume: 297.25
  Hydrophobic surface: 563.676  Hydrophilic surface: 0.93799999999999
 
 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


MMs02856257
PUBCHEM-ZINC02020959