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CHEMDIV-ZINC02748674

 MMsINC code: MMs00887494
Type: Neutral
Formula: C24H24N4O3
SMILES:   O(C)c1cc(OC)ccc1-c1nc2c(cccc2)c(c1)C(=O)NCCCn1ccnc1
InChI:   InChI=1/C24H24N4O3/c1-30-17-8-9-19(23(14-17)31-2)22-15-20(18-6-3-4-7-21(18)27-22)24(29)26-10-5-12-28-13-11-25-16-28/h3-4,6-9,11,13-16H,5,10,12H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.481 g/mol  logS: -5.10983  SlogP: 4.202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020377  Sterimol/B1: 2.45412  Sterimol/B2: 3.42371  Sterimol/B3: 3.77231
  Sterimol/B4: 13.7666  Sterimol/L: 18.0373 
 
 Surface and Volume Properties
  Accessible surface: 737.533  Positive charged surface: 526.164  Negative charged surface: 198.866  Volume: 403.5
  Hydrophobic surface: 635.658  Hydrophilic surface: 101.875
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.