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NCID-ZINC04742893

 MMsINC code: MMs02399280
Type: Neutral
Formula: C23H31NO2
SMILES:   O=C1CCC2(C3C(C4CCC(C(=O)CCC#N)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C23H31NO2/c1-22-11-9-16(25)14-15(22)5-6-17-18-7-8-20(21(26)4-3-13-24)23(18,2)12-10-19(17)22/h14,17-20H,3-12H2,1-2H3/t17-,18+,19+,20-,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.506 g/mol  logS: -6.14945  SlogP: 5.00738  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136055  Sterimol/B1: 2.67081  Sterimol/B2: 4.46007  Sterimol/B3: 5.49307
  Sterimol/B4: 6.44846  Sterimol/L: 15.2238 
 
 Surface and Volume Properties
  Accessible surface: 577.794  Positive charged surface: 381.266  Negative charged surface: 196.528  Volume: 360.125
  Hydrophobic surface: 398.21  Hydrophilic surface: 179.584
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.