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ENAMINE-ZINC03265523

 MMsINC code: MMs01339419
Type: Neutral
Formula: C21H21N5O
SMILES:   O=C(N\N=C\c1ccncc1)c1nc(n2c1CCCCC2)-c1ccccc1
InChI:   InChI=1/C21H21N5O/c27-21(25-23-15-16-10-12-22-13-11-16)19-18-9-5-2-6-14-26(18)20(24-19)17-7-3-1-4-8-17/h1,3-4,7-8,10-13,15H,2,5-6,9,14H2,(H,25,27)/b23-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.433 g/mol  logS: -4.55892  SlogP: 3.70177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214781  Sterimol/B1: 2.52589  Sterimol/B2: 2.84586  Sterimol/B3: 3.38896
  Sterimol/B4: 9.88798  Sterimol/L: 17.9205 
 
 Surface and Volume Properties
  Accessible surface: 649.449  Positive charged surface: 450.827  Negative charged surface: 198.623  Volume: 349.875
  Hydrophobic surface: 550.468  Hydrophilic surface: 98.981
 
 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.