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IBS-ZINC02241382

 MMsINC code: MMs01813397
Type: Neutral
Formula: C22H29N5O3
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(NCCCN4CCOCC4)c3oc1nc2C
InChI:   InChI=1/C22H29N5O3/c1-14-16-12-29-22(2,3)11-15(16)17-18-19(30-21(17)26-14)20(25-13-24-18)23-5-4-6-27-7-9-28-10-8-27/h13H,4-12H2,1-3H3,(H,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.506 g/mol  logS: -4.82165  SlogP: 3.33129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223056  Sterimol/B1: 2.22227  Sterimol/B2: 2.41705  Sterimol/B3: 4.12683
  Sterimol/B4: 9.22579  Sterimol/L: 21.3071 
 
 Surface and Volume Properties
  Accessible surface: 701.052  Positive charged surface: 568.947  Negative charged surface: 127.092  Volume: 394.5
  Hydrophobic surface: 509.951  Hydrophilic surface: 191.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs01813398
IBS-ZINC02241382