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IFLAB-ZINC04497663

 MMsINC code: MMs02055524
Type: Neutral
Formula: C23H22N2O4
SMILES:   O(C)c1cc(N2CC(NC(=O)c3cc4c(cc3)cccc4)CC2=O)ccc1OC
InChI:   InChI=1/C23H22N2O4/c1-28-20-10-9-19(13-21(20)29-2)25-14-18(12-22(25)26)24-23(27)17-8-7-15-5-3-4-6-16(15)11-17/h3-11,13,18H,12,14H2,1-2H3,(H,24,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.439 g/mol  logS: -5.43085  SlogP: 3.3923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938114  Sterimol/B1: 2.82398  Sterimol/B2: 2.90371  Sterimol/B3: 7.12779
  Sterimol/B4: 7.61237  Sterimol/L: 19.9391 
 
 Surface and Volume Properties
  Accessible surface: 672.309  Positive charged surface: 436.123  Negative charged surface: 225.748  Volume: 370.25
  Hydrophobic surface: 584.841  Hydrophilic surface: 87.468
 
 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.