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ENAMINE-ZINC02291087

 MMsINC code: MMs01249436
Type: Neutral
Formula: C22H20BrN5O2
SMILES:   Brc1ccc(-n2c3nc4c(nc3c(C(=O)NCC3OCCC3)c2N)cccc4)cc1
InChI:   InChI=1/C22H20BrN5O2/c23-13-7-9-14(10-8-13)28-20(24)18(22(29)25-12-15-4-3-11-30-15)19-21(28)27-17-6-2-1-5-16(17)26-19/h1-2,5-10,15H,3-4,11-12,24H2,(H,25,29)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.339 g/mol  logS: -6.33395  SlogP: 3.8272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736181  Sterimol/B1: 2.56472  Sterimol/B2: 3.83697  Sterimol/B3: 4.45701
  Sterimol/B4: 12.6884  Sterimol/L: 17.4901 
 
 Surface and Volume Properties
  Accessible surface: 716.737  Positive charged surface: 407.534  Negative charged surface: 309.203  Volume: 396.25
  Hydrophobic surface: 586.766  Hydrophilic surface: 129.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.