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IBS-ZINC02346113

 MMsINC code: MMs01838829
Type: Neutral
Formula: C22H31N5O2
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(NCCCN(C)C)c3oc1nc2CCC
InChI:   InChI=1/C22H31N5O2/c1-6-8-16-15-12-28-22(2,3)11-14(15)17-18-19(29-21(17)26-16)20(25-13-24-18)23-9-7-10-27(4)5/h13H,6-12H2,1-5H3,(H,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.523 g/mol  logS: -5.24716  SlogP: 4.20474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260377  Sterimol/B1: 2.25827  Sterimol/B2: 3.2736  Sterimol/B3: 3.36326
  Sterimol/B4: 10.2221  Sterimol/L: 19.5355 
 
 Surface and Volume Properties
  Accessible surface: 716.391  Positive charged surface: 586.35  Negative charged surface: 124.87  Volume: 397.125
  Hydrophobic surface: 515.303  Hydrophilic surface: 201.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01838830
IBS-ZINC02346113