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PUBCHEM-ZINC06931223

 MMsINC code: MMs03905598
Type: Neutral
Formula: C20H29NO
SMILES:   O=C1CC(C2C3C(CCC12C)C1(C(CC3)CCCC1)C)C#N
InChI:   InChI=1/C20H29NO/c1-19-9-4-3-5-14(19)6-7-15-16(19)8-10-20(2)17(22)11-13(12-21)18(15)20/h13-16,18H,3-11H2,1-2H3/t13-,14-,15+,16-,18+,19+,20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.458 g/mol  logS: -6.45025  SlogP: 4.73798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179165  Sterimol/B1: 2.16533  Sterimol/B2: 3.89804  Sterimol/B3: 5.63227
  Sterimol/B4: 5.88962  Sterimol/L: 13.1627 
 
 Surface and Volume Properties
  Accessible surface: 498.177  Positive charged surface: 333.339  Negative charged surface: 164.839  Volume: 311.125
  Hydrophobic surface: 366.174  Hydrophilic surface: 132.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.