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IBS-ZINC04137467

 MMsINC code: MMs01881683
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)=109.936 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: 0.123737  Sterimol/B1: 2.03669  Sterimol/B2: 3.93628  Sterimol/B3: 4.96271
  Sterimol/B4: 10.9957  Sterimol/L: 17.2302 
 
 Surface and Volume Properties
  Accessible surface: 686.085  Positive charged surface: 488.46  Negative charged surface: 197.624  Volume: 388.5
  Hydrophobic surface: 580.65  Hydrophilic surface: 105.435
 
 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