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CHEMDIV-ZINC06809008

 MMsINC code: MMs01036514
Type: Neutral
Formula: C24H32N4O3
SMILES:   O(C)c1cc(NC(=O)CCc2c(c3c(nc2C)n(nc3C)C(C)(C)C)C)ccc1OC
InChI:   InChI=1/C24H32N4O3/c1-14-18(15(2)25-23-22(14)16(3)27-28(23)24(4,5)6)10-12-21(29)26-17-9-11-19(30-7)20(13-17)31-8/h9,11,13H,10,12H2,1-8H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.545 g/mol  logS: -5.637  SlogP: 5.01153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479921  Sterimol/B1: 3.00343  Sterimol/B2: 3.74842  Sterimol/B3: 4.14234
  Sterimol/B4: 7.71905  Sterimol/L: 21.5566 
 
 Surface and Volume Properties
  Accessible surface: 746.561  Positive charged surface: 541.686  Negative charged surface: 199.425  Volume: 427.875
  Hydrophobic surface: 629.052  Hydrophilic surface: 117.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.