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IBS-ZINC02586313

 MMsINC code: MMs01869514
Type: Tautomer
Formula: C25H28N2O4
SMILES:   O(CC=C)c1ccc(cc1)C\1N(CCN(C)C)C(=O)C(=O)/C/1=C(\O)/c1ccc(cc1
)C
InChI:   InChI=1/C25H28N2O4/c1-5-16-31-20-12-10-18(11-13-20)22-21(23(28)19-8-6-17(2)7-9-19)24(29)25(30)27(22)15-14-26(3)4/h5-13,22,28H,1,14-16H2,2-4H3/b23-21+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -4.78102  SlogP: 3.63862  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110926  Sterimol/B1: 3.74441  Sterimol/B2: 4.97348  Sterimol/B3: 6.85087
  Sterimol/B4: 10.0753  Sterimol/L: 17.2724 
 
 Surface and Volume Properties
  Accessible surface: 734.15  Positive charged surface: 480.653  Negative charged surface: 253.497  Volume: 418.5
  Hydrophobic surface: 576.232  Hydrophilic surface: 157.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01869511
IBS-ZINC02586313