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ASINEX-ZINC02130865

MMsINC code: MMs00264069

Type: Neutral
Formula: C21H32N2O3
SMILES:   O(C)c1cc(ccc1O)C1N2CC3(CN1CC(C2)(CCC)C3O)CCC
InChI:   InChI=1/C21H32N2O3/c1-4-8-20-11-22-13-21(9-5-2,19(20)25)14-23(12-20)18(22)15-6-7-16(24)17(10-15)26-3/h6-7,10,18-19,24-25H,4-5,8-9,11-14H2,1-3H3/t18-,19-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.7727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.498 g/mol  logS: -3.58444  SlogP: 3.0736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193603  Sterimol/B1: 3.35288  Sterimol/B2: 4.41637  Sterimol/B3: 4.84417
  Sterimol/B4: 7.70513  Sterimol/L: 15.3203 
 
 Surface and Volume Properties
  Accessible surface: 598.192  Positive charged surface: 470.347  Negative charged surface: 127.846  Volume: 361.25
  Hydrophobic surface: 460.362  Hydrophilic surface: 137.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.