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NCID-ZINC04722247

 MMsINC code: MMs02397508
Type: Neutral
Formula: C24H24N6O2
SMILES:   O=C(Nc1ccc(cc1)C(NC)=N)c1ccc(cc1)C(=O)Nc1ccc(cc1)C(NC)=N
InChI:   InChI=1/C24H24N6O2/c1-27-21(25)15-7-11-19(12-8-15)29-23(31)17-3-5-18(6-4-17)24(32)30-20-13-9-16(10-14-20)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)=121.062 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: 0.0045952  Sterimol/B1: 2.31307  Sterimol/B2: 3.11436  Sterimol/B3: 4.211
  Sterimol/B4: 4.26871  Sterimol/L: 26.7224 
 
 Surface and Volume Properties
  Accessible surface: 757.097  Positive charged surface: 484.315  Negative charged surface: 272.782  Volume: 413.25
  Hydrophobic surface: 556.562  Hydrophilic surface: 200.535
 
 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.