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CHEMBRIDGE-ZINC00627074

 MMsINC code: MMs00636771
Type: Neutral
Formula: C28H34N4O2
SMILES:   O=C(NC(C)(C)c1cc(ccc1)C(NC(=O)NCc1ccccc1)(C)C)NCc1ccccc1
InChI:   InChI=1/C28H34N4O2/c1-27(2,31-25(33)29-19-21-12-7-5-8-13-21)23-16-11-17-24(18-23)28(3,4)32-26(34)30-20-22-14-9-6-10-15-22/h5-18H,19-20H2,1-4H3,(H2,29,31,33)(H2,30,32,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.606 g/mol  logS: -6.20422  SlogP: 6.3114  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0415784  Sterimol/B1: 2.36355  Sterimol/B2: 3.01162  Sterimol/B3: 5.46145
  Sterimol/B4: 7.54515  Sterimol/L: 23.5149 
 
 Surface and Volume Properties
  Accessible surface: 825.901  Positive charged surface: 518.235  Negative charged surface: 307.666  Volume: 469.5
  Hydrophobic surface: 667.034  Hydrophilic surface: 158.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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.