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NCID-ZINC01704938

 MMsINC code: MMs02333598
Type: Neutral
Formula: C17H21NO
SMILES:   O(C)c1cc2c(CCC3C2(CCCC3C#N)C)cc1
InChI:   InChI=1/C17H21NO/c1-17-9-3-4-13(11-18)15(17)8-6-12-5-7-14(19-2)10-16(12)17/h5,7,10,13,15H,3-4,6,8-9H2,1-2H3/t13-,15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.361 g/mol  logS: -4.77729  SlogP: 3.83895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126562  Sterimol/B1: 2.18942  Sterimol/B2: 3.08419  Sterimol/B3: 4.82596
  Sterimol/B4: 6.41343  Sterimol/L: 13.5462 
 
 Surface and Volume Properties
  Accessible surface: 462.619  Positive charged surface: 328.103  Negative charged surface: 134.516  Volume: 264.75
  Hydrophobic surface: 386.238  Hydrophilic surface: 76.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.