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IFLAB-ZINC04497666

 MMsINC code: MMs02055527
Type: Neutral
Formula: C25H24N2O4
SMILES:   O(C)c1cc(N2CC(NC(=O)c3ccc(cc3)-c3ccccc3)CC2=O)ccc1OC
InChI:   InChI=1/C25H24N2O4/c1-30-22-13-12-21(15-23(22)31-2)27-16-20(14-24(27)28)26-25(29)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-13,15,20H,14,16H2,1-2H3,(H,26,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -5.97935  SlogP: 3.9061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266342  Sterimol/B1: 2.64302  Sterimol/B2: 4.28412  Sterimol/B3: 5.31962
  Sterimol/B4: 5.44776  Sterimol/L: 23.5257 
 
 Surface and Volume Properties
  Accessible surface: 714.322  Positive charged surface: 454.263  Negative charged surface: 250.184  Volume: 401.625
  Hydrophobic surface: 623.454  Hydrophilic surface: 90.868
 
 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.