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PUBCHEM-ZINC04157778

 MMsINC code: MMs03094782
Type: Neutral
Formula: C30H31F3N4O3
SMILES:   FC(F)(F)c1cc(ccc1)C(CC(=O)NCCN1CCOCC1)c1n2c(nc1)C(OCc1ccccc1
)=CC=C2
InChI:   InChI=1/C30H31F3N4O3/c31-30(32,33)24-9-4-8-23(18-24)25(19-28(38)34-11-13-36-14-16-39-17-15-36)26-20-35-29-27(10-5-12-37(26)29)40-21-22-6-2-1-3-7-22/h1-10,12,18,20,25H,11,13-17,19,21H2,(H,34,38)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 552.597 g/mol  logS: -5.60085  SlogP: 5.4922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057476  Sterimol/B1: 3.25791  Sterimol/B2: 3.89954  Sterimol/B3: 6.29891
  Sterimol/B4: 10.3666  Sterimol/L: 24.2597 
 
 Surface and Volume Properties
  Accessible surface: 877.224  Positive charged surface: 550.634  Negative charged surface: 326.59  Volume: 506.5
  Hydrophobic surface: 699.206  Hydrophilic surface: 178.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03094783
PUBCHEM-ZINC04157778