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PEAKDALE-ZINC01498444

MMsINC code: MMs02610778

Type: Neutral
Formula: C21H21N5O2
SMILES:   O1CCOC12CCN(CC2)c1nc(nc(c1)-c1ccncc1)-c1ccncc1
InChI:   InChI=1/C21H21N5O2/c1-7-22-8-2-16(1)18-15-19(25-20(24-18)17-3-9-23-10-4-17)26-11-5-21(6-12-26)27-13-14-28-21/h1-4,7-10,15H,5-6,11-14H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.1533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.432 g/mol  logS: -4.13343  SlogP: 2.9439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382747  Sterimol/B1: 3.43856  Sterimol/B2: 3.93094  Sterimol/B3: 5.16891
  Sterimol/B4: 8.98926  Sterimol/L: 16.8865 
 
 Surface and Volume Properties
  Accessible surface: 624.306  Positive charged surface: 475.582  Negative charged surface: 137.653  Volume: 356.5
  Hydrophobic surface: 542.443  Hydrophilic surface: 81.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.