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NCID-ZINC05119385

 MMsINC code: MMs02442876
Type: Neutral
Formula: C21H31NO
SMILES:   O=C1CC2CCC3C4CCC(CC#N)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C21H31NO/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/h14-15,17-19H,3-11,13H2,1-2H3/t14-,15-,17+,18-,19+,20+,21+/m1/s1

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Potential Energy
Epot(MMFF94)=127.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.485 g/mol  logS: -6.96547  SlogP: 5.12808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239334  Sterimol/B1: 1.969  Sterimol/B2: 3.72417  Sterimol/B3: 4.87225
  Sterimol/B4: 6.60819  Sterimol/L: 14.7684 
 
 Surface and Volume Properties
  Accessible surface: 512.974  Positive charged surface: 346.109  Negative charged surface: 166.864  Volume: 328.625
  Hydrophobic surface: 364.501  Hydrophilic surface: 148.473
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.