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CHEMDIV-ZINC02479221

 MMsINC code: MMs00879990
Type: Neutral
Formula: C21H24N4O2
SMILES:   O1CCCC1CNc1nc(nc2c1cccc2)Nc1ccc(OCC)cc1
InChI:   InChI=1/C21H24N4O2/c1-2-26-16-11-9-15(10-12-16)23-21-24-19-8-4-3-7-18(19)20(25-21)22-14-17-6-5-13-27-17/h3-4,7-12,17H,2,5-6,13-14H2,1H3,(H2,22,23,24,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.449 g/mol  logS: -5.53681  SlogP: 4.363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021175  Sterimol/B1: 3.06283  Sterimol/B2: 3.42813  Sterimol/B3: 4.36239
  Sterimol/B4: 7.17724  Sterimol/L: 20.099 
 
 Surface and Volume Properties
  Accessible surface: 681.576  Positive charged surface: 479.587  Negative charged surface: 195.752  Volume: 360.625
  Hydrophobic surface: 573.37  Hydrophilic surface: 108.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.