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PUBCHEM-ZINC05283287

MMsINC code: MMs03231664

Type: Neutral
Formula: C20H23N
SMILES:   N1(c2c(cccc2)C(CC1c1ccccc1)(C(C)=C)C)C
InChI:   InChI=1/C20H23N/c1-15(2)20(3)14-19(16-10-6-5-7-11-16)21(4)18-13-9-8-12-17(18)20/h5-13,19H,1,14H2,2-4H3/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=149.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.411 g/mol  logS: -5.30914  SlogP: 5.1971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168314  Sterimol/B1: 2.48124  Sterimol/B2: 2.48393  Sterimol/B3: 5.23985
  Sterimol/B4: 7.47957  Sterimol/L: 13.9639 
 
 Surface and Volume Properties
  Accessible surface: 504.335  Positive charged surface: 318.984  Negative charged surface: 185.351  Volume: 300.5
  Hydrophobic surface: 466.47  Hydrophilic surface: 37.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.