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IBS-ZINC04980907

 MMsINC code: MMs01909970
Type: Tautomer
Formula: C24H28N2O5
SMILES:   O(C)c1cc(ccc1)C1N(CCCN(C)C)C(=O)C(O)=C1C(=O)c1cc(OC)ccc1
InChI:   InChI=1/C24H28N2O5/c1-25(2)12-7-13-26-21(16-8-5-10-18(14-16)30-3)20(23(28)24(26)29)22(27)17-9-6-11-19(15-17)31-4/h5-6,8-11,14-15,21,28H,7,12-13H2,1-4H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -4.06302  SlogP: 3.3293  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.252371  Sterimol/B1: 3.14984  Sterimol/B2: 3.73077  Sterimol/B3: 7.70748
  Sterimol/B4: 8.84984  Sterimol/L: 17.9908 
 
 Surface and Volume Properties
  Accessible surface: 729.594  Positive charged surface: 541.415  Negative charged surface: 188.179  Volume: 414.5
  Hydrophobic surface: 600.541  Hydrophilic surface: 129.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:


MMs01909969
IBS-ZINC04980907