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NCID-ZINC04821858

 MMsINC code: MMs02409484
Type: Neutral
Formula: C24H25N7O2
SMILES:   O=C(Nc1ccc(cc1)C(NC)=N)c1ccc(cc1N)C(=O)Nc1ccc(cc1)C(NC)=N
InChI:   InChI=1/C24H25N7O2/c1-28-21(26)14-3-8-17(9-4-14)30-23(32)16-7-12-19(20(25)13-16)24(33)31-18-10-5-15(6-11-18)22(27)29-2/h3-13H,25H2,1-2H3,(H2,26,28)(H2,27,29)(H,30,32)(H,31,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.511 g/mol  logS: -5.73952  SlogP: 2.86294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00525401  Sterimol/B1: 2.40769  Sterimol/B2: 3.04721  Sterimol/B3: 4.30066
  Sterimol/B4: 5.17506  Sterimol/L: 26.7251 
 
 Surface and Volume Properties
  Accessible surface: 764.105  Positive charged surface: 509.981  Negative charged surface: 254.124  Volume: 422.875
  Hydrophobic surface: 523.453  Hydrophilic surface: 240.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.