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CHEMDIV-ZINC06805582

 MMsINC code: MMs01032831
Type: Neutral
Formula: C24H26N6O
SMILES:   O=C(Nc1ccc(cc1)C)CCc1n2N=C(NCCCc3ccccc3)C=Cc2nn1
InChI:   InChI=1/C24H26N6O/c1-18-9-11-20(12-10-18)26-24(31)16-15-23-28-27-22-14-13-21(29-30(22)23)25-17-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-14H,5,8,15-17H2,1H3,(H,25,29)(H,26,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.513 g/mol  logS: -4.96695  SlogP: 3.56856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483463  Sterimol/B1: 2.52759  Sterimol/B2: 3.25099  Sterimol/B3: 4.28332
  Sterimol/B4: 11.8293  Sterimol/L: 19.5411 
 
 Surface and Volume Properties
  Accessible surface: 776.149  Positive charged surface: 476.495  Negative charged surface: 299.654  Volume: 412.25
  Hydrophobic surface: 651.138  Hydrophilic surface: 125.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.