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CHEMDIV-ZINC04910594

MMsINC code: MMs00964411

Type: Neutral
Formula: C26H31N3O2
SMILES:   O(CC)c1ccc(Nc2nc3c(cccc3)c(c2)C(=O)NC2CCCCCCC2)cc1
InChI:   InChI=1/C26H31N3O2/c1-2-31-21-16-14-20(15-17-21)27-25-18-23(22-12-8-9-13-24(22)29-25)26(30)28-19-10-6-4-3-5-7-11-19/h8-9,12-19H,2-7,10-11H2,1H3,(H,27,29)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=156.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.553 g/mol  logS: -6.9303  SlogP: 6.2198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318893  Sterimol/B1: 3.02185  Sterimol/B2: 3.93829  Sterimol/B3: 4.02357
  Sterimol/B4: 8.26557  Sterimol/L: 21.8133 
 
 Surface and Volume Properties
  Accessible surface: 735.936  Positive charged surface: 490.504  Negative charged surface: 239.206  Volume: 422.75
  Hydrophobic surface: 642.589  Hydrophilic surface: 93.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.