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CHEMDIV-ZINC03044469

 MMsINC code: MMs00907286
Type: Neutral
Formula: C22H22N2O4
SMILES:   O1c2cc(ccc2OC1)CN1C(c2c(cccc2)C1=O)C(=O)NC1CCCC1
InChI:   InChI=1/C22H22N2O4/c25-21(23-15-5-1-2-6-15)20-16-7-3-4-8-17(16)22(26)24(20)12-14-9-10-18-19(11-14)28-13-27-18/h3-4,7-11,15,20H,1-2,5-6,12-13H2,(H,23,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -4.39891  SlogP: 3.5331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102131  Sterimol/B1: 2.15182  Sterimol/B2: 3.31874  Sterimol/B3: 5.40578
  Sterimol/B4: 9.86299  Sterimol/L: 16.4568 
 
 Surface and Volume Properties
  Accessible surface: 629.014  Positive charged surface: 405.01  Negative charged surface: 224.004  Volume: 358.25
  Hydrophobic surface: 508.204  Hydrophilic surface: 120.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.