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PUBCHEM-ZINC00642902

 MMsINC code: MMs02718967
Type: Neutral
Formula: C28H27N5O2
SMILES:   O=C1N(N=C(C)C1(C1C(=NN(C1=O)c1ccccc1)C)c1ccc(N(C)C)cc1)c1ccc
cc1
InChI:   InChI=1/C28H27N5O2/c1-19-25(26(34)32(29-19)23-11-7-5-8-12-23)28(21-15-17-22(18-16-21)31(3)4)20(2)30-33(27(28)35)24-13-9-6-10-14-24/h5-18,25H,1-4H3/t25-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.557 g/mol  logS: -6.02228  SlogP: 4.452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146291  Sterimol/B1: 2.50628  Sterimol/B2: 6.33989  Sterimol/B3: 6.39593
  Sterimol/B4: 10.1841  Sterimol/L: 16.1997 
 
 Surface and Volume Properties
  Accessible surface: 727.902  Positive charged surface: 459.212  Negative charged surface: 268.691  Volume: 449.25
  Hydrophobic surface: 682.485  Hydrophilic surface: 45.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.