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PUBCHEM-ZINC04187773

 MMsINC code: MMs03097451
Type: Neutral
Formula: C26H28N4O3
SMILES:   O=C1N(CCCOCC)C(Nc2cc(ccc2)C(=O)NCc2ncccc2)c2c1cccc2
InChI:   InChI=1/C26H28N4O3/c1-2-33-16-8-15-30-24(22-12-3-4-13-23(22)26(30)32)29-20-11-7-9-19(17-20)25(31)28-18-21-10-5-6-14-27-21/h3-7,9-14,17,24,29H,2,8,15-16,18H2,1H3,(H,28,31)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.535 g/mol  logS: -4.49938  SlogP: 4.3666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518161  Sterimol/B1: 2.50351  Sterimol/B2: 2.89395  Sterimol/B3: 4.54769
  Sterimol/B4: 13.7384  Sterimol/L: 19.3483 
 
 Surface and Volume Properties
  Accessible surface: 798.15  Positive charged surface: 519.764  Negative charged surface: 278.386  Volume: 437
  Hydrophobic surface: 656.828  Hydrophilic surface: 141.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.