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CHEMDIV-ZINC06797657

 MMsINC code: MMs01026123
Type: Neutral
Formula: C23H24N4O3
SMILES:   O(CC)c1ccc(cc1)CNC(=O)CCCN1c2ncccc2-n2c(ccc2)C1=O
InChI:   InChI=1/C23H24N4O3/c1-2-30-18-11-9-17(10-12-18)16-25-21(28)8-5-15-27-22-19(6-3-13-24-22)26-14-4-7-20(26)23(27)29/h3-4,6-7,9-14H,2,5,8,15-16H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -3.37226  SlogP: 3.5942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240396  Sterimol/B1: 2.44411  Sterimol/B2: 4.62898  Sterimol/B3: 5.02297
  Sterimol/B4: 5.81811  Sterimol/L: 22.7106 
 
 Surface and Volume Properties
  Accessible surface: 719.955  Positive charged surface: 462.268  Negative charged surface: 257.687  Volume: 389.625
  Hydrophobic surface: 570.388  Hydrophilic surface: 149.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.