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PUBCHEM-ZINC06017346

 MMsINC code: MMs03493376
Type: Neutral
Formula: C25H17N3O4
SMILES:   O1c2c(cccc2)C(c2c1cccc2)C(OCC(=O)C(C#N)c1[nH]c2c(n1)cccc2)=O
InChI:   InChI=1/C25H17N3O4/c26-13-17(24-27-18-9-3-4-10-19(18)28-24)20(29)14-31-25(30)23-15-7-1-5-11-21(15)32-22-12-6-2-8-16(22)23/h1-12,17,23H,14H2,(H,27,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.428 g/mol  logS: -6.68366  SlogP: 4.22018  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0654369  Sterimol/B1: 2.49025  Sterimol/B2: 2.78969  Sterimol/B3: 6.56548
  Sterimol/B4: 9.39152  Sterimol/L: 19.3788 
 
 Surface and Volume Properties
  Accessible surface: 701.084  Positive charged surface: 373.241  Negative charged surface: 327.843  Volume: 389.25
  Hydrophobic surface: 546.826  Hydrophilic surface: 154.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.