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ASINEX-ZINC00198945

MMsINC code: MMs00090889

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)=124.436 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: 0.151911  Sterimol/B1: 3.24382  Sterimol/B2: 4.03294  Sterimol/B3: 4.57284
  Sterimol/B4: 7.59809  Sterimol/L: 12.6078 
 
 Surface and Volume Properties
  Accessible surface: 500.19  Positive charged surface: 312.307  Negative charged surface: 187.883  Volume: 272.875
  Hydrophobic surface: 426.039  Hydrophilic surface: 74.151
 
 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.