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IBS-ZINC05206387

 MMsINC code: MMs01930012
Type: Neutral
Formula: C22H27N5O
SMILES:   OCCN1CCN(CC1)C=1n2ncc(c2N=C(C)C=1CC=C)-c1ccccc1
InChI:   InChI=1/C22H27N5O/c1-3-7-19-17(2)24-21-20(18-8-5-4-6-9-18)16-23-27(21)22(19)26-12-10-25(11-13-26)14-15-28/h3-6,8-9,16,28H,1,7,10-15H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.492 g/mol  logS: -4.44846  SlogP: 3.0107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844451  Sterimol/B1: 3.50738  Sterimol/B2: 3.59415  Sterimol/B3: 4.08956
  Sterimol/B4: 8.44941  Sterimol/L: 18.014 
 
 Surface and Volume Properties
  Accessible surface: 662.397  Positive charged surface: 477.765  Negative charged surface: 184.632  Volume: 382
  Hydrophobic surface: 546.565  Hydrophilic surface: 115.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01930013
IBS-ZINC05206387