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CHEMSTAR-ZINC04554330

 MMsINC code: MMs01117913
Type: Neutral
Formula: C25H22N2O4
SMILES:   O=C1N(C(=O)C2C1CCCC2)c1ccc(cc1)-c1nc2c(cc(cc2)C)c(c1)C(O)=O
InChI:   InChI=1/C25H22N2O4/c1-14-6-11-21-19(12-14)20(25(30)31)13-22(26-21)15-7-9-16(10-8-15)27-23(28)17-4-2-3-5-18(17)24(27)29/h6-13,17-18H,2-5H2,1H3,(H,30,31)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -6.53995  SlogP: 4.58802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.007894  Sterimol/B1: 2.87367  Sterimol/B2: 2.90301  Sterimol/B3: 3.57445
  Sterimol/B4: 7.1318  Sterimol/L: 20.8903 
 
 Surface and Volume Properties
  Accessible surface: 676.29  Positive charged surface: 396.982  Negative charged surface: 268.124  Volume: 387.125
  Hydrophobic surface: 506.526  Hydrophilic surface: 169.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules


MMs01117914
CHEMSTAR-ZINC04554330