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IBS-ZINC05041333

 MMsINC code: MMs01917070
Type: Neutral
Formula: C25H24N2O4
SMILES:   O(C)c1cc(ccc1OC)C1N(N=C(C1)c1ccccc1O)C(=O)c1ccc(cc1)C
InChI:   InChI=1/C25H24N2O4/c1-16-8-10-17(11-9-16)25(29)27-21(18-12-13-23(30-2)24(14-18)31-3)15-20(26-27)19-6-4-5-7-22(19)28/h4-14,21,28H,15H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -5.74235  SlogP: 4.80482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171823  Sterimol/B1: 2.74737  Sterimol/B2: 4.50494  Sterimol/B3: 4.98463
  Sterimol/B4: 11.7945  Sterimol/L: 16.1484 
 
 Surface and Volume Properties
  Accessible surface: 696.013  Positive charged surface: 472.266  Negative charged surface: 223.747  Volume: 402.5
  Hydrophobic surface: 624.925  Hydrophilic surface: 71.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.