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IBS-ZINC05267492

 MMsINC code: MMs01935794
Type: Neutral
Formula: C22H22N4O2
SMILES:   O=C1N2C(=Nc3n(Cc4ccccc4)c(cc13)C(=O)NC(CC)C)C=CC=C2
InChI:   InChI=1/C22H22N4O2/c1-3-15(2)23-21(27)18-13-17-20(26(18)14-16-9-5-4-6-10-16)24-19-11-7-8-12-25(19)22(17)28/h4-13,15H,3,14H2,1-2H3,(H,23,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -4.58432  SlogP: 3.9004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696535  Sterimol/B1: 2.6239  Sterimol/B2: 3.04904  Sterimol/B3: 4.35146
  Sterimol/B4: 9.792  Sterimol/L: 16.529 
 
 Surface and Volume Properties
  Accessible surface: 634.905  Positive charged surface: 364.618  Negative charged surface: 270.287  Volume: 366.625
  Hydrophobic surface: 504.414  Hydrophilic surface: 130.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.