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ASINEX-ZINC00820176

 MMsINC code: MMs00180686
Type: Neutral
Formula: C24H23NO3
SMILES:   O1CCCC1CN1C(=O)C2(C(C3c4c(C2c2c3cccc2)cccc4)C1=O)C
InChI:   InChI=1/C24H23NO3/c1-24-20-17-10-4-2-8-15(17)19(16-9-3-5-11-18(16)20)21(24)22(26)25(23(24)27)13-14-7-6-12-28-14/h2-5,8-11,14,19-21H,6-7,12-13H2,1H3/t14-,19-,20+,21-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.452 g/mol  logS: -4.25568  SlogP: 3.4477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163289  Sterimol/B1: 2.08464  Sterimol/B2: 2.90317  Sterimol/B3: 5.61509
  Sterimol/B4: 8.47162  Sterimol/L: 16.1066 
 
 Surface and Volume Properties
  Accessible surface: 594.337  Positive charged surface: 391.389  Negative charged surface: 202.948  Volume: 357.25
  Hydrophobic surface: 530.931  Hydrophilic surface: 63.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.