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PUBCHEM-ZINC02519968

 MMsINC code: MMs02892119
Type: Neutral
Formula: C31H25FN4O3
SMILES:   Fc1ccc(OCC(=O)N\N=C\c2cn(nc2-c2ccc(OCc3ccccc3)cc2)-c2ccccc2)
cc1
InChI:   InChI=1/C31H25FN4O3/c32-26-13-17-29(18-14-26)39-22-30(37)34-33-19-25-20-36(27-9-5-2-6-10-27)35-31(25)24-11-15-28(16-12-24)38-21-23-7-3-1-4-8-23/h1-20H,21-22H2,(H,34,37)/b33-19+

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Potential Energy
Epot(MMFF94)=171.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.564 g/mol  logS: -8.27732  SlogP: 6.0529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179251  Sterimol/B1: 2.63758  Sterimol/B2: 3.13408  Sterimol/B3: 3.38672
  Sterimol/B4: 14.2615  Sterimol/L: 21.7997 
 
 Surface and Volume Properties
  Accessible surface: 877.711  Positive charged surface: 482.331  Negative charged surface: 395.38  Volume: 493.125
  Hydrophobic surface: 771.637  Hydrophilic surface: 106.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.