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IBS-ZINC05516492

 MMsINC code: MMs01954651
Type: Neutral
Formula: C22H23N5
SMILES:   [nH]1c2c(ncnc2N2CC(N(CC2)c2cc(ccc2)C)C)c2c1cccc2
InChI:   InChI=1/C22H23N5/c1-15-6-5-7-17(12-15)27-11-10-26(13-16(27)2)22-21-20(23-14-24-22)18-8-3-4-9-19(18)25-21/h3-9,12,14,16,25H,10-11,13H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.461 g/mol  logS: -5.30351  SlogP: 4.13462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515497  Sterimol/B1: 2.33912  Sterimol/B2: 2.5408  Sterimol/B3: 5.30826
  Sterimol/B4: 8.11449  Sterimol/L: 18.2139 
 
 Surface and Volume Properties
  Accessible surface: 622.16  Positive charged surface: 417.721  Negative charged surface: 198.687  Volume: 355.375
  Hydrophobic surface: 511.277  Hydrophilic surface: 110.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.