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IBS-ZINC02232395

 MMsINC code: MMs01810771
Type: Neutral
Formula: C22H28N4
SMILES:   n12nc(C)c(c1N=C(C)C(CC)=C2N1CCC(CC1)C)-c1ccccc1
InChI:   InChI=1/C22H28N4/c1-5-19-16(3)23-21-20(18-9-7-6-8-10-18)17(4)24-26(21)22(19)25-13-11-15(2)12-14-25/h6-10,15H,5,11-14H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.494 g/mol  logS: -5.70456  SlogP: 5.27502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974084  Sterimol/B1: 2.26587  Sterimol/B2: 2.37715  Sterimol/B3: 4.88207
  Sterimol/B4: 9.06273  Sterimol/L: 16.2599 
 
 Surface and Volume Properties
  Accessible surface: 629.549  Positive charged surface: 431.339  Negative charged surface: 198.21  Volume: 369.125
  Hydrophobic surface: 565.227  Hydrophilic surface: 64.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.