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CHEMDIV-ZINC00121035

 MMsINC code: MMs00833865
Type: Neutral
Formula: C17H23NO2
SMILES:   O1CC2(CO)C(C(C1c1cccnc1)C(=CC2C)C)C
InChI:   InChI=1/C17H23NO2/c1-11-7-12(2)17(9-19)10-20-16(15(11)13(17)3)14-5-4-6-18-8-14/h4-8,12-13,15-16,19H,9-10H2,1-3H3/t12-,13+,15-,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.376 g/mol  logS: -1.9958  SlogP: 3.0754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287133  Sterimol/B1: 3.84167  Sterimol/B2: 4.32093  Sterimol/B3: 4.50696
  Sterimol/B4: 6.22716  Sterimol/L: 12.5078 
 
 Surface and Volume Properties
  Accessible surface: 468.328  Positive charged surface: 346.379  Negative charged surface: 121.949  Volume: 273.25
  Hydrophobic surface: 362.966  Hydrophilic surface: 105.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.