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CHEMBLOCK-ZINC04753416

 MMsINC code: MMs00577131
Type: Neutral
Formula: C22H27N5O3
SMILES:   O(C)c1ccc(cc1)-c1nc(nc(N2CCN(CC2)C2CC(=O)N(CC)C2=O)c1)C
InChI:   InChI=1/C22H27N5O3/c1-4-27-21(28)14-19(22(27)29)25-9-11-26(12-10-25)20-13-18(23-15(2)24-20)16-5-7-17(30-3)8-6-16/h5-8,13,19H,4,9-12,14H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.49 g/mol  logS: -3.82285  SlogP: 1.73002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415175  Sterimol/B1: 2.30065  Sterimol/B2: 3.72088  Sterimol/B3: 5.17422
  Sterimol/B4: 9.28059  Sterimol/L: 18.5197 
 
 Surface and Volume Properties
  Accessible surface: 694.5  Positive charged surface: 492.021  Negative charged surface: 197.608  Volume: 394.75
  Hydrophobic surface: 557.139  Hydrophilic surface: 137.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.