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ASINEX-ZINC00880374

 MMsINC code: MMs00205651
Type: Neutral
Formula: C24H25N3O5
SMILES:   O1CCCC1CN(Cc1cc2c(nc1O)cc1OCCOc1c2)C(=O)Nc1ccccc1
InChI:   InChI=1/C24H25N3O5/c28-23-17(11-16-12-21-22(13-20(16)26-23)32-10-9-31-21)14-27(15-19-7-4-8-30-19)24(29)25-18-5-2-1-3-6-18/h1-3,5-6,11-13,19H,4,7-10,14-15H2,(H,25,29)(H,26,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.48 g/mol  logS: -4.57257  SlogP: 4.1911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075203  Sterimol/B1: 2.55759  Sterimol/B2: 3.77049  Sterimol/B3: 3.87171
  Sterimol/B4: 11.3278  Sterimol/L: 18.2524 
 
 Surface and Volume Properties
  Accessible surface: 714.288  Positive charged surface: 507.814  Negative charged surface: 201.424  Volume: 407.5
  Hydrophobic surface: 598.977  Hydrophilic surface: 115.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.