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NCID-ZINC05119072

 MMsINC code: MMs02442613
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.283 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: 0.143089  Sterimol/B1: 2.02383  Sterimol/B2: 3.56395  Sterimol/B3: 5.10197
  Sterimol/B4: 5.73903  Sterimol/L: 16.0913 
 
 Surface and Volume Properties
  Accessible surface: 518.8  Positive charged surface: 335.707  Negative charged surface: 183.093  Volume: 322.125
  Hydrophobic surface: 363.388  Hydrophilic surface: 155.412
 
 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.