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NCID-ZINC01683551

 MMsINC code: MMs02317172
Type: Neutral
Formula: C16H17NO
SMILES:   OC1Cc2c(cccc2)C1NCc1ccccc1
InChI:   InChI=1/C16H17NO/c18-15-10-13-8-4-5-9-14(13)16(15)17-11-12-6-2-1-3-7-12/h1-9,15-18H,10-11H2/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.318 g/mol  logS: -2.87461  SlogP: 2.79637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111512  Sterimol/B1: 2.82302  Sterimol/B2: 4.21268  Sterimol/B3: 4.30513
  Sterimol/B4: 5.40019  Sterimol/L: 13.3856 
 
 Surface and Volume Properties
  Accessible surface: 485.305  Positive charged surface: 295.672  Negative charged surface: 189.633  Volume: 250.875
  Hydrophobic surface: 419.85  Hydrophilic surface: 65.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02317173
NCID-ZINC01683551