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PUBCHEM-ZINC04268296

 MMsINC code: MMs03110099
Type: Neutral
Formula: C28H27N5O2
SMILES:   O(C)c1cc2c([nH]cc2CCNc2nc(nc3c2cccc3)-c2ccc(cc2)C(=O)N(C)C)c
c1
InChI:   InChI=1/C28H27N5O2/c1-33(2)28(34)19-10-8-18(9-11-19)26-31-25-7-5-4-6-22(25)27(32-26)29-15-14-20-17-30-24-13-12-21(35-3)16-23(20)24/h4-13,16-17,30H,14-15H2,1-3H3,(H,29,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.557 g/mol  logS: -7.13759  SlogP: 5.14307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110762  Sterimol/B1: 2.36278  Sterimol/B2: 4.72094  Sterimol/B3: 6.07169
  Sterimol/B4: 13.0674  Sterimol/L: 17.71 
 
 Surface and Volume Properties
  Accessible surface: 803.021  Positive charged surface: 541.17  Negative charged surface: 246.501  Volume: 454.375
  Hydrophobic surface: 666.998  Hydrophilic surface: 136.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.