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IBS-ZINC02369386

 MMsINC code: MMs01845549
Type: Neutral
Formula: C22H23N5O3
SMILES:   O(C)c1cc(ccc1OC)CCNc1ncnc2n(ncc12)-c1ccc(OC)cc1
InChI:   InChI=1/C22H23N5O3/c1-28-17-7-5-16(6-8-17)27-22-18(13-26-27)21(24-14-25-22)23-11-10-15-4-9-19(29-2)20(12-15)30-3/h4-9,12-14H,10-11H2,1-3H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.458 g/mol  logS: -5.14106  SlogP: 3.49587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419417  Sterimol/B1: 3.14718  Sterimol/B2: 3.62679  Sterimol/B3: 4.80629
  Sterimol/B4: 5.94734  Sterimol/L: 23.267 
 
 Surface and Volume Properties
  Accessible surface: 722.73  Positive charged surface: 552.225  Negative charged surface: 164.846  Volume: 389.25
  Hydrophobic surface: 610.255  Hydrophilic surface: 112.475
 
 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: no related molecules available.