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IBS-ZINC04137467

 MMsINC code: MMs01881682
Type: Tautomer
Formula: C23H26N2O4
SMILES:   O(C)c1cc(ccc1)C(=O)C1C(N(CCN(C)C)C(=O)C1=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/h5-11,14,19-20H,12-13H2,1-4H3/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -4.18313  SlogP: 2.61222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132498  Sterimol/B1: 2.29016  Sterimol/B2: 3.84982  Sterimol/B3: 4.9943
  Sterimol/B4: 9.44505  Sterimol/L: 18.0658 
 
 Surface and Volume Properties
  Accessible surface: 655.093  Positive charged surface: 471.013  Negative charged surface: 184.08  Volume: 384.75
  Hydrophobic surface: 542.992  Hydrophilic surface: 112.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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