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NCID-ZINC05119074

 MMsINC code: MMs02442614
Type: Neutral
Formula: C21H27NO
SMILES:   O=C1CCC2(C3C(C4CC\C(=C/C#N)\C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C21H27NO/c1-20-11-8-19-17(18(20)6-4-14(20)9-12-22)5-3-15-13-16(23)7-10-21(15,19)2/h9,13,17-19H,3-8,10-11H2,1-2H3/b14-9+/t17-,18-,19+,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.453 g/mol  logS: -6.80039  SlogP: 4.96828  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.190646  Sterimol/B1: 2.35817  Sterimol/B2: 3.40198  Sterimol/B3: 5.17817
  Sterimol/B4: 5.42643  Sterimol/L: 15.72 
 
 Surface and Volume Properties
  Accessible surface: 520.266  Positive charged surface: 336.468  Negative charged surface: 183.799  Volume: 322.375
  Hydrophobic surface: 366.357  Hydrophilic surface: 153.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.