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NCID-ZINC05882597

 MMsINC code: MMs02508990
Type: Neutral
Formula: C22H20N2O2
SMILES:   O=C1N(C(=O)C2C1CC(c1c2[nH]c2c1cccc2)CC)c1ccccc1
InChI:   InChI=1/C22H20N2O2/c1-2-13-12-16-19(20-18(13)15-10-6-7-11-17(15)23-20)22(26)24(21(16)25)14-8-4-3-5-9-14/h3-11,13,16,19,23H,2,12H2,1H3/t13-,16+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.414 g/mol  logS: -5.33644  SlogP: 4.3384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510665  Sterimol/B1: 2.35013  Sterimol/B2: 2.91932  Sterimol/B3: 4.04896
  Sterimol/B4: 7.59287  Sterimol/L: 16.8182 
 
 Surface and Volume Properties
  Accessible surface: 564.079  Positive charged surface: 329.758  Negative charged surface: 231.542  Volume: 329.875
  Hydrophobic surface: 469.109  Hydrophilic surface: 94.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.