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ASINEX-ZINC00852712

 MMsINC code: MMs00193297
Type: Neutral
Formula: C25H17NO3
SMILES:   O=C1N(C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C=O)c1ccccc1
InChI:   InChI=1/C25H17NO3/c27-14-25-18-12-6-4-10-16(18)20(17-11-5-7-13-19(17)25)21-22(25)24(29)26(23(21)28)15-8-2-1-3-9-15/h1-14,20-22H/t20-,21-,22-,25+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.415 g/mol  logS: -5.08986  SlogP: 3.4363  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.233084  Sterimol/B1: 4.52666  Sterimol/B2: 4.82646  Sterimol/B3: 5.04497
  Sterimol/B4: 6.23436  Sterimol/L: 15.1375 
 
 Surface and Volume Properties
  Accessible surface: 575.529  Positive charged surface: 303.901  Negative charged surface: 271.628  Volume: 349
  Hydrophobic surface: 488.848  Hydrophilic surface: 86.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.