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PUBCHEM-ZINC06344070

 MMsINC code: MMs03677697
Type: Neutral
Formula: C20H22N4O
SMILES:   OC(c1ccccc1)(c1ccccc1)c1ncnn1CN1CCCC1
InChI:   InChI=1/C20H22N4O/c25-20(17-9-3-1-4-10-17,18-11-5-2-6-12-18)19-21-15-22-24(19)16-23-13-7-8-14-23/h1-6,9-12,15,25H,7-8,13-14,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.423 g/mol  logS: -3.1718  SlogP: 3.1935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268703  Sterimol/B1: 2.54418  Sterimol/B2: 4.819  Sterimol/B3: 4.91964
  Sterimol/B4: 8.21391  Sterimol/L: 14.7022 
 
 Surface and Volume Properties
  Accessible surface: 572.8  Positive charged surface: 394.436  Negative charged surface: 178.364  Volume: 333.625
  Hydrophobic surface: 509.212  Hydrophilic surface: 63.588
 
 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: no related molecules available.