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NCID-ZINC04726323

MMsINC code: MMs02398319

Type: Neutral
Formula: C21H35NO2
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC(NC(=O)C)CC1)CC3)C
InChI:   InChI=1/C21H35NO2/c1-13(23)22-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(24)21(17,3)11-9-18(16)20/h14-19,24H,4-12H2,1-3H3,(H,22,23)/t14-,15+,16+,17-,18+,19+,20-,21-/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=127.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.516 g/mol  logS: -5.03489  SlogP: 3.8947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206412  Sterimol/B1: 2.01763  Sterimol/B2: 4.03685  Sterimol/B3: 4.63924
  Sterimol/B4: 7.69919  Sterimol/L: 14.4415 
 
 Surface and Volume Properties
  Accessible surface: 553.588  Positive charged surface: 411.141  Negative charged surface: 142.447  Volume: 348
  Hydrophobic surface: 444.701  Hydrophilic surface: 108.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.