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IBS-ZINC02260877

 MMsINC code: MMs01817576
Type: Neutral
Formula: C22H25N7O3
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC)N1CCN(CC1)CC(=O)c1c2c([nH]c1)cccc2
)C
InChI:   InChI=1/C22H25N7O3/c1-3-29-18-19(26(2)22(32)25-20(18)31)24-21(29)28-10-8-27(9-11-28)13-17(30)15-12-23-16-7-5-4-6-14(15)16/h4-7,12,23H,3,8-11,13H2,1-2H3,(H,25,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.488 g/mol  logS: -4.08656  SlogP: 1.9552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061832  Sterimol/B1: 2.05351  Sterimol/B2: 2.52345  Sterimol/B3: 6.49632
  Sterimol/B4: 8.05785  Sterimol/L: 20.2558 
 
 Surface and Volume Properties
  Accessible surface: 704.667  Positive charged surface: 493.974  Negative charged surface: 204.982  Volume: 400.625
  Hydrophobic surface: 474.127  Hydrophilic surface: 230.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.