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CHEMBRIDGE-ZINC01227997

MMsINC code: MMs00691519

Type: Neutral
Formula: C20H33NO
SMILES:   Oc1c(cc(cc1C(C)(C)C)CN1CCCCC1)C(C)(C)C
InChI:   InChI=1/C20H33NO/c1-19(2,3)16-12-15(14-21-10-8-7-9-11-21)13-17(18(16)22)20(4,5)6/h12-13,22H,7-11,14H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=95.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.49 g/mol  logS: -5.06079  SlogP: 5.2395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147853  Sterimol/B1: 2.35085  Sterimol/B2: 3.59811  Sterimol/B3: 3.87861
  Sterimol/B4: 9.76707  Sterimol/L: 13.3701 
 
 Surface and Volume Properties
  Accessible surface: 582.81  Positive charged surface: 437.357  Negative charged surface: 145.453  Volume: 338.625
  Hydrophobic surface: 461.502  Hydrophilic surface: 121.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs00691520
CHEMBRIDGE-ZINC01227997