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IBS-ZINC06624170

 MMsINC code: MMs01958159
Type: Neutral
Formula: C22H22N4O2
SMILES:   O=C1N(c2c(cccc2)C12N(CCc1c2[nH]c2c1cccc2)C(=O)NCC)C
InChI:   InChI=1/C22H22N4O2/c1-3-23-21(28)26-13-12-15-14-8-4-6-10-17(14)24-19(15)22(26)16-9-5-7-11-18(16)25(2)20(22)27/h4-11,24H,3,12-13H2,1-2H3,(H,23,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -4.23298  SlogP: 3.28697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236061  Sterimol/B1: 2.35559  Sterimol/B2: 4.40773  Sterimol/B3: 5.46109
  Sterimol/B4: 9.67739  Sterimol/L: 15.6047 
 
 Surface and Volume Properties
  Accessible surface: 609.625  Positive charged surface: 402.801  Negative charged surface: 201.898  Volume: 355.25
  Hydrophobic surface: 528.883  Hydrophilic surface: 80.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.