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IFLAB-ZINC04497197

 MMsINC code: MMs02055058
Type: Neutral
Formula: C25H24N2O3
SMILES:   O(C)c1ccc(N2CC(NC(=O)C(c3ccccc3)c3ccccc3)CC2=O)cc1
InChI:   InChI=1/C25H24N2O3/c1-30-22-14-12-21(13-15-22)27-17-20(16-23(27)28)26-25(29)24(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,20,24H,16-17H2,1H3,(H,26,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -5.20652  SlogP: 3.7488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959632  Sterimol/B1: 3.61878  Sterimol/B2: 4.86791  Sterimol/B3: 5.08839
  Sterimol/B4: 6.01349  Sterimol/L: 20.0019 
 
 Surface and Volume Properties
  Accessible surface: 689.795  Positive charged surface: 430.046  Negative charged surface: 259.749  Volume: 393.625
  Hydrophobic surface: 617.113  Hydrophilic surface: 72.682
 
 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.