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CHEMDIV-ZINC06843345

 MMsINC code: MMs01046893
Type: Neutral
Formula: C22H26N2O4
SMILES:   O1c2c(N(CC1CC)C(=O)Nc1ccc(cc1)CC(OCC)=O)cc(cc2)C
InChI:   InChI=1/C22H26N2O4/c1-4-18-14-24(19-12-15(3)6-11-20(19)28-18)22(26)23-17-9-7-16(8-10-17)13-21(25)27-5-2/h6-12,18H,4-5,13-14H2,1-3H3,(H,23,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -5.11859  SlogP: 4.31009  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0445933  Sterimol/B1: 2.40323  Sterimol/B2: 2.46542  Sterimol/B3: 4.88023
  Sterimol/B4: 9.86255  Sterimol/L: 19.4982 
 
 Surface and Volume Properties
  Accessible surface: 698.9  Positive charged surface: 478.364  Negative charged surface: 220.536  Volume: 377.125
  Hydrophobic surface: 585.464  Hydrophilic surface: 113.436
 
 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.