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CHEMBLOCK-ZINC04722698

 MMsINC code: MMs00573899
Type: Neutral
Formula: C26H24N2O3
SMILES:   O1CCN(Cc2ccccc2)C(=O)c2[nH]c3c(c2C1c1cc(OC)ccc1)cccc3
InChI:   InChI=1/C26H24N2O3/c1-30-20-11-7-10-19(16-20)25-23-21-12-5-6-13-22(21)27-24(23)26(29)28(14-15-31-25)17-18-8-3-2-4-9-18/h2-13,16,25,27H,14-15,17H2,1H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -5.71906  SlogP: 5.3004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129426  Sterimol/B1: 2.45674  Sterimol/B2: 2.4733  Sterimol/B3: 6.25545
  Sterimol/B4: 9.07288  Sterimol/L: 17.414 
 
 Surface and Volume Properties
  Accessible surface: 668.416  Positive charged surface: 433.044  Negative charged surface: 232.29  Volume: 404
  Hydrophobic surface: 604.056  Hydrophilic surface: 64.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.