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PUBCHEM-ZINC05331044

 MMsINC code: MMs03241544
Type: Neutral
Formula: C24H23N7
SMILES:   n1nn(c2c1cccc2)C1N(C(n2nnc3c2cccc3)CCC1)c1cc(ccc1)C
InChI:   InChI=1/C24H23N7/c1-17-8-6-9-18(16-17)29-23(30-21-12-4-2-10-19(21)25-27-30)14-7-15-24(29)31-22-13-5-3-11-20(22)26-28-31/h2-6,8-13,16,23-24H,7,14-15H2,1H3/t23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.497 g/mol  logS: -5.22208  SlogP: 5.06332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.376559  Sterimol/B1: 2.30907  Sterimol/B2: 3.64016  Sterimol/B3: 6.35289
  Sterimol/B4: 9.98232  Sterimol/L: 14.975 
 
 Surface and Volume Properties
  Accessible surface: 633.336  Positive charged surface: 372.537  Negative charged surface: 260.799  Volume: 392.25
  Hydrophobic surface: 561.937  Hydrophilic surface: 71.399
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.