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PUBCHEM-ZINC06757031

 MMsINC code: MMs03852787
Type: Neutral
Formula: C24H26N4O3
SMILES:   OCC(NC(=O)\C=C\c1c2c([nH]c1)cccc2)C(=O)N1CCN(CC1)c1ccccc1
InChI:   InChI=1/C24H26N4O3/c29-17-22(24(31)28-14-12-27(13-15-28)19-6-2-1-3-7-19)26-23(30)11-10-18-16-25-21-9-5-4-8-20(18)21/h1-11,16,22,25,29H,12-15,17H2,(H,26,30)/b11-10+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -4.06136  SlogP: 2.007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558704  Sterimol/B1: 2.5427  Sterimol/B2: 3.60762  Sterimol/B3: 4.29085
  Sterimol/B4: 9.04436  Sterimol/L: 21.9019 
 
 Surface and Volume Properties
  Accessible surface: 718.532  Positive charged surface: 439.967  Negative charged surface: 273.369  Volume: 407.375
  Hydrophobic surface: 546.63  Hydrophilic surface: 171.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.