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NCID-ZINC04722967

 MMsINC code: MMs02397947
Type: Neutral
Formula: C24H24N6O2
SMILES:   O=C(Nc1cc(ccc1)C(NC)=N)c1ccc(cc1)C(=O)Nc1cc(ccc1)C(NC)=N
InChI:   InChI=1/C24H24N6O2/c1-27-21(25)17-5-3-7-19(13-17)29-23(31)15-9-11-16(12-10-15)24(32)30-20-8-4-6-18(14-20)22(26)28-2/h3-14H,1-2H3,(H2,25,27)(H2,26,28)(H,29,31)(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.496 g/mol  logS: -6.01864  SlogP: 3.28074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00741206  Sterimol/B1: 2.58288  Sterimol/B2: 3.43092  Sterimol/B3: 3.54655
  Sterimol/B4: 6.19005  Sterimol/L: 24.8682 
 
 Surface and Volume Properties
  Accessible surface: 746.367  Positive charged surface: 482.771  Negative charged surface: 263.596  Volume: 413.375
  Hydrophobic surface: 552.442  Hydrophilic surface: 193.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.