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ANALYTICONDISCOVERY-ZINC05434192

 MMsINC code: MMs00038094
Type: Neutral
Formula: C24H25N3O4
SMILES:   O1C2C(OCC2OCc2ccccc2)C(Nc2nc(ccn2)-c2ccc(OC)cc2)C1
InChI:   InChI=1/C24H25N3O4/c1-28-18-9-7-17(8-10-18)19-11-12-25-24(26-19)27-20-14-30-23-21(15-31-22(20)23)29-13-16-5-3-2-4-6-16/h2-12,20-23H,13-15H2,1H3,(H,25,26,27)/t20-,21+,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -5.625  SlogP: 3.5821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345628  Sterimol/B1: 3.70803  Sterimol/B2: 3.85747  Sterimol/B3: 5.18321
  Sterimol/B4: 5.87432  Sterimol/L: 24.4154 
 
 Surface and Volume Properties
  Accessible surface: 748.296  Positive charged surface: 530.273  Negative charged surface: 212.614  Volume: 402
  Hydrophobic surface: 657.478  Hydrophilic surface: 90.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.