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PUBCHEM-ZINC05666481

 MMsINC code: MMs03340316
Type: Neutral
Formula: C17H21NO
SMILES:   O=C(N1c2c(cc(cc2)C)C(=CC1(C)C)C)\C=C/C
InChI:   InChI=1/C17H21NO/c1-6-7-16(19)18-15-9-8-12(2)10-14(15)13(3)11-17(18,4)5/h6-11H,1-5H3/b7-6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.361 g/mol  logS: -4.39457  SlogP: 4.09962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128111  Sterimol/B1: 3.23172  Sterimol/B2: 3.30989  Sterimol/B3: 4.40912
  Sterimol/B4: 6.78258  Sterimol/L: 13.1474 
 
 Surface and Volume Properties
  Accessible surface: 492.385  Positive charged surface: 317.091  Negative charged surface: 175.294  Volume: 271.75
  Hydrophobic surface: 431.435  Hydrophilic surface: 60.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.