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CHEMSTAR-ZINC04554325

 MMsINC code: MMs01117909
Type: Neutral
Formula: C25H20N2O4
SMILES:   O=C1N(C(=O)C2C1CC=CC2)c1ccc(cc1)-c1nc2c(cc(cc2)C)c(c1)C(O)=O
InChI:   InChI=1/C25H20N2O4/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/h2-3,6-13,17-18H,4-5H2,1H3,(H,30,31)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.445 g/mol  logS: -5.37563  SlogP: 4.36402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00654594  Sterimol/B1: 2.86105  Sterimol/B2: 2.91286  Sterimol/B3: 3.57805
  Sterimol/B4: 7.11774  Sterimol/L: 20.9286 
 
 Surface and Volume Properties
  Accessible surface: 669.403  Positive charged surface: 375.07  Negative charged surface: 283.149  Volume: 381
  Hydrophobic surface: 468.528  Hydrophilic surface: 200.875
 
 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: 1
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Ions/Tautomers related molecules


MMs01117910
CHEMSTAR-ZINC04554325