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ASINEX-ZINC00725533

 MMsINC code: MMs00153798
Type: Neutral
Formula: C24H23NO3
SMILES:   O1c2c(OCC1C(NC(=O)C(c1ccccc1)c1ccccc1)C)cccc2
InChI:   InChI=1/C24H23NO3/c1-17(22-16-27-20-14-8-9-15-21(20)28-22)25-24(26)23(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-15,17,22-23H,16H2,1H3,(H,25,26)/t17-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.452 g/mol  logS: -5.60609  SlogP: 4.1632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103196  Sterimol/B1: 2.42937  Sterimol/B2: 3.65544  Sterimol/B3: 6.16431
  Sterimol/B4: 7.49677  Sterimol/L: 18.0833 
 
 Surface and Volume Properties
  Accessible surface: 653.959  Positive charged surface: 393.109  Negative charged surface: 260.85  Volume: 371.25
  Hydrophobic surface: 598.463  Hydrophilic surface: 55.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.