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IBS-ZINC05025493

 MMsINC code: MMs01913710
Type: Neutral
Formula: C22H31N5O2
SMILES:   O=C(NCCCN(CCCN(Cc1ccccc1)C)C)c1ccc(nc1)\C=N\O
InChI:   InChI=1/C22H31N5O2/c1-26(14-7-15-27(2)18-19-8-4-3-5-9-19)13-6-12-23-22(28)20-10-11-21(17-25-29)24-16-20/h3-5,8-11,16-17,29H,6-7,12-15,18H2,1-2H3,(H,23,28)/b25-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.523 g/mol  logS: -2.21434  SlogP: 2.7299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245265  Sterimol/B1: 2.24561  Sterimol/B2: 4.37067  Sterimol/B3: 5.46856
  Sterimol/B4: 6.12159  Sterimol/L: 25.1366 
 
 Surface and Volume Properties
  Accessible surface: 767.292  Positive charged surface: 564.287  Negative charged surface: 203.005  Volume: 408.5
  Hydrophobic surface: 593.597  Hydrophilic surface: 173.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01913711
IBS-ZINC05025493