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SPECS-ZINC04631171

 MMsINC code: MMs03940030
Type: Neutral
Formula: C21H23N7O
SMILES:   O(C)c1cc(N(CC)CC)ccc1\C=N\Nc1nc2[nH]c3c(c2nn1)cccc3
InChI:   InChI=1/C21H23N7O/c1-4-28(5-2)15-11-10-14(18(12-15)29-3)13-22-26-21-24-20-19(25-27-21)16-8-6-7-9-17(16)23-20/h6-13H,4-5H2,1-3H3,(H2,23,24,26,27)/b22-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.463 g/mol  logS: -6.00642  SlogP: 3.8069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147705  Sterimol/B1: 2.10612  Sterimol/B2: 3.95123  Sterimol/B3: 4.54295
  Sterimol/B4: 5.93576  Sterimol/L: 21.4381 
 
 Surface and Volume Properties
  Accessible surface: 677.973  Positive charged surface: 467.798  Negative charged surface: 205.247  Volume: 377.75
  Hydrophobic surface: 485.135  Hydrophilic surface: 192.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.