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IBS-ZINC02251299

 MMsINC code: MMs01815427
Type: Neutral
Formula: C22H21N7O2
SMILES:   O1CCCC1CNC(=O)c1c2nc3c(nc2n(\N=C\c2ccncc2)c1N)cccc3
InChI:   InChI=1/C22H21N7O2/c23-20-18(22(30)25-13-15-4-3-11-31-15)19-21(28-17-6-2-1-5-16(17)27-19)29(20)26-12-14-7-9-24-10-8-14/h1-2,5-10,12,15H,3-4,11,13,23H2,(H,25,30)/b26-12+/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.457 g/mol  logS: -4.1687  SlogP: 2.3527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579951  Sterimol/B1: 2.47803  Sterimol/B2: 4.14381  Sterimol/B3: 4.35213
  Sterimol/B4: 10.5934  Sterimol/L: 19.1896 
 
 Surface and Volume Properties
  Accessible surface: 727.025  Positive charged surface: 500.667  Negative charged surface: 226.359  Volume: 387.625
  Hydrophobic surface: 557.678  Hydrophilic surface: 169.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.