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CHEMBRIDGE-ZINC01204672

 MMsINC code: MMs00687456
Type: Tautomer
Formula: C27H29N5
SMILES:   n1n(c(C)c(\C=N\N2CCN(CC2)Cc2c3c(ccc2)cccc3)c1C)-c1ccccc1
InChI:   InChI=1/C27H29N5/c1-21-27(22(2)32(29-21)25-12-4-3-5-13-25)19-28-31-17-15-30(16-18-31)20-24-11-8-10-23-9-6-7-14-26(23)24/h3-14,19H,15-18,20H2,1-2H3/b28-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.564 g/mol  logS: -5.73183  SlogP: 5.06044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468986  Sterimol/B1: 2.39652  Sterimol/B2: 3.79922  Sterimol/B3: 4.73016
  Sterimol/B4: 7.5212  Sterimol/L: 22.2323 
 
 Surface and Volume Properties
  Accessible surface: 742.118  Positive charged surface: 475.975  Negative charged surface: 258.521  Volume: 437.75
  Hydrophobic surface: 700.769  Hydrophilic surface: 41.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00687455
CHEMBRIDGE-ZINC01204672