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CHEMBRIDGE-ZINC00755126

 MMsINC code: MMs00643647
Type: Tautomer
Formula: C21H26N6
SMILES:   n1cnc2n(ncc2c1N1CCN(CC1)C1CCCCC1)-c1ccccc1
InChI:   InChI=1/C21H26N6/c1-3-7-17(8-4-1)25-11-13-26(14-12-25)20-19-15-24-27(21(19)23-16-22-20)18-9-5-2-6-10-18/h2,5-6,9-10,15-17H,1,3-4,7-8,11-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.481 g/mol  logS: -4.80937  SlogP: 3.2702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350191  Sterimol/B1: 3.49835  Sterimol/B2: 3.80001  Sterimol/B3: 3.86009
  Sterimol/B4: 6.08217  Sterimol/L: 19.9436 
 
 Surface and Volume Properties
  Accessible surface: 628.151  Positive charged surface: 468.212  Negative charged surface: 155.03  Volume: 360.75
  Hydrophobic surface: 555.473  Hydrophilic surface: 72.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00643646
CHEMBRIDGE-ZINC00755126