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NCID-ZINC01667041

 MMsINC code: MMs02303165
Type: Neutral
Formula: C18H23NO2
SMILES:   O(C)c1ccc(cc1)C(NC(CO)C)Cc1ccccc1
InChI:   InChI=1/C18H23NO2/c1-14(13-20)19-18(12-15-6-4-3-5-7-15)16-8-10-17(21-2)11-9-16/h3-11,14,18-20H,12-13H2,1-2H3/t14-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.387 g/mol  logS: -3.1298  SlogP: 3.04487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135872  Sterimol/B1: 2.39633  Sterimol/B2: 3.85151  Sterimol/B3: 5.14773
  Sterimol/B4: 6.27065  Sterimol/L: 16.3 
 
 Surface and Volume Properties
  Accessible surface: 548.733  Positive charged surface: 389.549  Negative charged surface: 159.184  Volume: 303.625
  Hydrophobic surface: 476.767  Hydrophilic surface: 71.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02303166
NCID-ZINC01667041