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IBS-ZINC02250124

 MMsINC code: MMs01815123
Type: Neutral
Formula: C22H25N5O2
SMILES:   O1CCCC1CN1C=Nc2n(c3nc4c(nc3c2C1=O)cccc4)CCCCC
InChI:   InChI=1/C22H25N5O2/c1-2-3-6-11-27-20-18(19-21(27)25-17-10-5-4-9-16(17)24-19)22(28)26(14-23-20)13-15-8-7-12-29-15/h4-5,9-10,14-15H,2-3,6-8,11-13H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.475 g/mol  logS: -5.70897  SlogP: 4.3357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693025  Sterimol/B1: 2.11754  Sterimol/B2: 3.24284  Sterimol/B3: 4.19432
  Sterimol/B4: 13.2905  Sterimol/L: 15.992 
 
 Surface and Volume Properties
  Accessible surface: 690.124  Positive charged surface: 503.889  Negative charged surface: 186.235  Volume: 379.25
  Hydrophobic surface: 566.56  Hydrophilic surface: 123.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.