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CHEMBRIDGE-ZINC02087370

MMsINC code: MMs00702091

Type: Neutral
Formula: C21H27NO
SMILES:   Oc1ccc2c(cccc2)c1CN1CC2(CC(CC1C2)(C)C)C
InChI:   InChI=1/C21H27NO/c1-20(2)10-16-11-21(3,13-20)14-22(16)12-18-17-7-5-4-6-15(17)8-9-19(18)23/h4-9,16,23H,10-14H2,1-3H3/t16-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=117.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.453 g/mol  logS: -5.18556  SlogP: 5.2124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233732  Sterimol/B1: 2.55305  Sterimol/B2: 3.46151  Sterimol/B3: 6.46326
  Sterimol/B4: 6.63524  Sterimol/L: 13.54 
 
 Surface and Volume Properties
  Accessible surface: 531.549  Positive charged surface: 355.332  Negative charged surface: 168.419  Volume: 325
  Hydrophobic surface: 446.036  Hydrophilic surface: 85.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs00702092
CHEMBRIDGE-ZINC02087370