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NCID-ZINC01594607

 MMsINC code: MMs02248927
Type: Neutral
Formula: C18H23NO2
SMILES:   OC(C(N(Cc1ccccc1)Cc1ccccc1)CO)C
InChI:   InChI=1/C18H23NO2/c1-15(21)18(14-20)19(12-16-8-4-2-5-9-16)13-17-10-6-3-7-11-17/h2-11,15,18,20-21H,12-14H2,1H3/t15-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.387 g/mol  logS: -2.94636  SlogP: 2.9633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254269  Sterimol/B1: 2.50509  Sterimol/B2: 4.32345  Sterimol/B3: 5.73872
  Sterimol/B4: 6.09804  Sterimol/L: 13.6705 
 
 Surface and Volume Properties
  Accessible surface: 505.443  Positive charged surface: 339.241  Negative charged surface: 166.202  Volume: 298.25
  Hydrophobic surface: 402.821  Hydrophilic surface: 102.622
 
 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


MMs02248928
NCID-ZINC01594607