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IBS-ZINC04137467

 MMsINC code: MMs01881684
Type: Tautomer
Formula: C23H26N2O4
SMILES:   O(C)c1cc(ccc1)/C(/O)=C\1/C(N(CCN(C)C)C(=O)C/1=O)c1ccc(cc1)C
InChI:   InChI=1/C23H26N2O4/c1-15-8-10-16(11-9-15)20-19(21(26)17-6-5-7-18(14-17)29-4)22(27)23(28)25(20)13-12-24(2)3/h5-11,14,20,26H,12-13H2,1-4H3/b21-19-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -4.28479  SlogP: 3.08242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.386578  Sterimol/B1: 2.314  Sterimol/B2: 2.44645  Sterimol/B3: 9.14025
  Sterimol/B4: 9.88738  Sterimol/L: 14.7505 
 
 Surface and Volume Properties
  Accessible surface: 652.934  Positive charged surface: 468.382  Negative charged surface: 184.552  Volume: 391.75
  Hydrophobic surface: 525.533  Hydrophilic surface: 127.401
 
 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:


MMs01881680
IBS-ZINC04137467