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PUBCHEM-ZINC05332306

 MMsINC code: MMs03242273
Type: Neutral
Formula: C24H21N7
SMILES:   n1nn(c2c1cccc2)C1CCN2CCC(n3nnc4c3cccc4)c3c2c1ccc3
InChI:   InChI=1/C24H21N7/c1-3-10-22-18(8-1)25-27-30(22)20-12-14-29-15-13-21(17-7-5-6-16(20)24(17)29)31-23-11-4-2-9-19(23)26-28-31/h1-11,20-21H,12-15H2/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.481 g/mol  logS: -4.88089  SlogP: 4.1596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746049  Sterimol/B1: 2.82507  Sterimol/B2: 3.57317  Sterimol/B3: 4.39073
  Sterimol/B4: 7.0937  Sterimol/L: 18.9691 
 
 Surface and Volume Properties
  Accessible surface: 645.437  Positive charged surface: 363.37  Negative charged surface: 282.067  Volume: 382.75
  Hydrophobic surface: 533.384  Hydrophilic surface: 112.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.