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IFLAB-ZINC04032814

 MMsINC code: MMs02007953
Type: Neutral
Formula: C22H24N2O4
SMILES:   O(C)c1c2C=C(CCNC(=O)Cc3cc(ccc3)C)C(=O)Nc2c(OC)cc1
InChI:   InChI=1/C22H24N2O4/c1-14-5-4-6-15(11-14)12-20(25)23-10-9-16-13-17-18(27-2)7-8-19(28-3)21(17)24-22(16)26/h4-8,11,13H,9-10,12H2,1-3H3,(H,23,25)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.68332  SlogP: 3.09669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611738  Sterimol/B1: 2.63395  Sterimol/B2: 4.10267  Sterimol/B3: 5.51077
  Sterimol/B4: 6.88493  Sterimol/L: 19.3185 
 
 Surface and Volume Properties
  Accessible surface: 693.013  Positive charged surface: 499.213  Negative charged surface: 193.8  Volume: 372.375
  Hydrophobic surface: 581.01  Hydrophilic surface: 112.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.