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PUBCHEM-ZINC00518645

 MMsINC code: MMs02699244
Type: Neutral
Formula: C20H27NO2
SMILES:   O=C1CCC2C3C(CCC12C)C1(CCC(=O)CC1(CC3)C#N)C
InChI:   InChI=1/C20H27NO2/c1-18-8-7-16-14(15(18)3-4-17(18)23)6-10-20(12-21)11-13(22)5-9-19(16,20)2/h14-16H,3-11H2,1-2H3/t14-,15-,16+,18+,19+,20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.441 g/mol  logS: -3.74598  SlogP: 4.06108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2364  Sterimol/B1: 2.20342  Sterimol/B2: 3.58679  Sterimol/B3: 4.26642
  Sterimol/B4: 5.91535  Sterimol/L: 13.6126 
 
 Surface and Volume Properties
  Accessible surface: 485.72  Positive charged surface: 304.311  Negative charged surface: 181.408  Volume: 308.875
  Hydrophobic surface: 337.255  Hydrophilic surface: 148.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.