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CHEMDIV-ZINC03958478

 MMsINC code: MMs00921770
Type: Neutral
Formula: C24H24N4O4
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)Nc1nc(ccc1)C)c1cccnc1
InChI:   InChI=1/C24H24N4O4/c1-14-7-5-9-20(26-14)27-23(29)21-16-11-18(31-3)19(32-4)12-17(16)24(30)28(2)22(21)15-8-6-10-25-13-15/h5-13,21-22H,1-4H3,(H,26,27,29)/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.48 g/mol  logS: -3.45691  SlogP: 3.44692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285279  Sterimol/B1: 3.92836  Sterimol/B2: 4.03095  Sterimol/B3: 5.44549
  Sterimol/B4: 7.714  Sterimol/L: 15.8219 
 
 Surface and Volume Properties
  Accessible surface: 698.417  Positive charged surface: 515.189  Negative charged surface: 183.227  Volume: 405.375
  Hydrophobic surface: 605.498  Hydrophilic surface: 92.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.