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PUBCHEM-ZINC01162146

 MMsINC code: MMs02781169
Type: Neutral
Formula: C21H23N5O
SMILES:   O=C(Nc1cc2nc(C)c(nc2cc1)C)N1CCN(CC1)c1ccccc1
InChI:   InChI=1/C21H23N5O/c1-15-16(2)23-20-14-17(8-9-19(20)22-15)24-21(27)26-12-10-25(11-13-26)18-6-4-3-5-7-18/h3-9,14H,10-13H2,1-2H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.449 g/mol  logS: -3.11877  SlogP: 3.60074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237486  Sterimol/B1: 2.71649  Sterimol/B2: 3.76626  Sterimol/B3: 4.46247
  Sterimol/B4: 5.17731  Sterimol/L: 20.7486 
 
 Surface and Volume Properties
  Accessible surface: 642.064  Positive charged surface: 432.237  Negative charged surface: 209.827  Volume: 353
  Hydrophobic surface: 557.75  Hydrophilic surface: 84.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.