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CHEMSTAR-ZINC02736309

 MMsINC code: MMs01081891
Type: Neutral
Formula: C25H22N6O
SMILES:   O=C(NCCCn1ccnc1)c1nn2c(N=C(C=C2c2ccccc2)c2ccccc2)c1
InChI:   InChI=1/C25H22N6O/c32-25(27-12-7-14-30-15-13-26-18-30)22-17-24-28-21(19-8-3-1-4-9-19)16-23(31(24)29-22)20-10-5-2-6-11-20/h1-6,8-11,13,15-18H,7,12,14H2,(H,27,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.492 g/mol  logS: -5.53123  SlogP: 4.00699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254578  Sterimol/B1: 3.55441  Sterimol/B2: 3.66301  Sterimol/B3: 3.98073
  Sterimol/B4: 8.46613  Sterimol/L: 21.8545 
 
 Surface and Volume Properties
  Accessible surface: 760.966  Positive charged surface: 471.391  Negative charged surface: 289.574  Volume: 411.75
  Hydrophobic surface: 647.633  Hydrophilic surface: 113.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.