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PUBCHEM-ZINC05328687

 MMsINC code: MMs03240743
Type: Neutral
Formula: C25H22N4O
SMILES:   Oc1ccc2c(cccc2)c1C(n1nnc2c1cccc2)c1ccc(N(C)C)cc1
InChI:   InChI=1/C25H22N4O/c1-28(2)19-14-11-18(12-15-19)25(29-22-10-6-5-9-21(22)26-27-29)24-20-8-4-3-7-17(20)13-16-23(24)30/h3-16,25,30H,1-2H3/t25-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.478 g/mol  logS: -6.02981  SlogP: 5.0893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12024  Sterimol/B1: 3.17032  Sterimol/B2: 4.67184  Sterimol/B3: 6.63449
  Sterimol/B4: 6.96747  Sterimol/L: 16.0093 
 
 Surface and Volume Properties
  Accessible surface: 634.058  Positive charged surface: 395.103  Negative charged surface: 230.336  Volume: 385.75
  Hydrophobic surface: 577.847  Hydrophilic surface: 56.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.