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CHEMDIV-ZINC06917830

 MMsINC code: MMs01062031
Type: Ionized
Formula: C25H25N2O4-
SMILES:   O1c2c(C=C(c3[nH]c4cc(ccc4n3)C(=O)[O-])C1=O)cc(cc2C(C)(C)C)C(
C)(C)C
InChI:   InChI=1/C25H26N2O4/c1-24(2,3)15-9-14-10-16(23(30)31-20(14)17(12-15)25(4,5)6)21-26-18-8-7-13(22(28)29)11-19(18)27-21/h7-12H,1-6H3,(H,26,27)(H,28,29)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.485 g/mol  logS: -8.75557  SlogP: 3.981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352033  Sterimol/B1: 2.23619  Sterimol/B2: 3.65407  Sterimol/B3: 3.66419
  Sterimol/B4: 9.6817  Sterimol/L: 18.9497 
 
 Surface and Volume Properties
  Accessible surface: 696.811  Positive charged surface: 408.07  Negative charged surface: 288.742  Volume: 405.75
  Hydrophobic surface: 449.296  Hydrophilic surface: 247.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01062030
CHEMDIV-ZINC06917830