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PUBCHEM-ZINC04268097

 MMsINC code: MMs03110081
Type: Neutral
Formula: C28H27N5O2
SMILES:   O(C)c1cc2c([nH]cc2CCNc2ncnc3c2cc(cc3)-c2ccc(cc2)C(=O)N(C)C)c
c1
InChI:   InChI=1/C28H27N5O2/c1-33(2)28(34)19-6-4-18(5-7-19)20-8-10-26-24(14-20)27(32-17-31-26)29-13-12-21-16-30-25-11-9-22(35-3)15-23(21)25/h4-11,14-17,30H,12-13H2,1-3H3,(H,29,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.557 g/mol  logS: -6.87831  SlogP: 5.14307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647191  Sterimol/B1: 2.21796  Sterimol/B2: 5.19387  Sterimol/B3: 5.85373
  Sterimol/B4: 10.1825  Sterimol/L: 21.716 
 
 Surface and Volume Properties
  Accessible surface: 794.291  Positive charged surface: 543.912  Negative charged surface: 229.72  Volume: 454.25
  Hydrophobic surface: 623.659  Hydrophilic surface: 170.632
 
 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.