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CHEMDIV-ZINC06808333

 MMsINC code: MMs01035839
Type: Neutral
Formula: C23H24N4O4
SMILES:   O(C)c1ccc(cc1NC(=O)C(=O)Nc1cc2c(N=C3N(CCCCC3)C2=O)cc1)C
InChI:   InChI=1/C23H24N4O4/c1-14-7-10-19(31-2)18(12-14)26-22(29)21(28)24-15-8-9-17-16(13-15)23(30)27-11-5-3-4-6-20(27)25-17/h7-10,12-13H,3-6,11H2,1-2H3,(H,24,28)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.469 g/mol  logS: -5.44435  SlogP: 3.64062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128506  Sterimol/B1: 2.93106  Sterimol/B2: 3.03356  Sterimol/B3: 3.18405
  Sterimol/B4: 8.58867  Sterimol/L: 20.5469 
 
 Surface and Volume Properties
  Accessible surface: 702.437  Positive charged surface: 483.142  Negative charged surface: 219.295  Volume: 391.375
  Hydrophobic surface: 562.997  Hydrophilic surface: 139.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.