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PUBCHEM-ZINC04191855

 MMsINC code: MMs03097965
Type: Neutral
Formula: C28H31N5O2
SMILES:   O(C)c1ccc(N2CCN(CC2)C(=O)c2n(nc(c2)-c2n(ccc2)C)-c2ccc(cc2C)C
)cc1
InChI:   InChI=1/C28H31N5O2/c1-20-7-12-25(21(2)18-20)33-27(19-24(29-33)26-6-5-13-30(26)3)28(34)32-16-14-31(15-17-32)22-8-10-23(35-4)11-9-22/h5-13,18-19H,14-17H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=216.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.589 g/mol  logS: -4.98842  SlogP: 4.82484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10333  Sterimol/B1: 2.09135  Sterimol/B2: 4.36478  Sterimol/B3: 5.14011
  Sterimol/B4: 13.7815  Sterimol/L: 18.1213 
 
 Surface and Volume Properties
  Accessible surface: 784.215  Positive charged surface: 529.544  Negative charged surface: 254.671  Volume: 468.75
  Hydrophobic surface: 710.544  Hydrophilic surface: 73.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.