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ENAMINE-ZINC05428476

 MMsINC code: MMs01611911
Type: Neutral
Formula: C22H18N4O2
SMILES:   O=C1N(C=Nc2n(ncc12)-c1ccccc1)CC(=O)c1cc2CCCc2cc1
InChI:   InChI=1/C22H18N4O2/c27-20(17-10-9-15-5-4-6-16(15)11-17)13-25-14-23-21-19(22(25)28)12-24-26(21)18-7-2-1-3-8-18/h1-3,7-12,14H,4-6,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.412 g/mol  logS: -5.90718  SlogP: 3.35944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577938  Sterimol/B1: 2.15841  Sterimol/B2: 3.5494  Sterimol/B3: 4.22134
  Sterimol/B4: 6.71043  Sterimol/L: 19.9367 
 
 Surface and Volume Properties
  Accessible surface: 636.526  Positive charged surface: 382.552  Negative charged surface: 253.974  Volume: 353
  Hydrophobic surface: 534.387  Hydrophilic surface: 102.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.