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SPECS-ZINC04656095

 MMsINC code: MMs03941448
Type: Neutral
Formula: C21H25N7O2
SMILES:   O1CCN(CC1)c1nc(nc(N\N=C\c2c3c([nH]c2)cccc3)c1)N1CCOCC1
InChI:   InChI=1/C21H25N7O2/c1-2-4-18-17(3-1)16(14-22-18)15-23-26-19-13-20(27-5-9-29-10-6-27)25-21(24-19)28-7-11-30-12-8-28/h1-4,13-15,22H,5-12H2,(H,24,25,26)/b23-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.478 g/mol  logS: -3.86171  SlogP: 2.0771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240675  Sterimol/B1: 3.00154  Sterimol/B2: 3.22435  Sterimol/B3: 5.08454
  Sterimol/B4: 7.14352  Sterimol/L: 18.027 
 
 Surface and Volume Properties
  Accessible surface: 662.325  Positive charged surface: 494.124  Negative charged surface: 162.358  Volume: 388.375
  Hydrophobic surface: 490.604  Hydrophilic surface: 171.721
 
 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.