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PUBCHEM-ZINC04210998

 MMsINC code: MMs03101205
Type: Neutral
Formula: C33H34N4O2
SMILES:   O=C(NCc1cccnc1)c1cc(NC(=O)c2ccc(cc2)CCCC)ccc1N1CCc2c(C1)cccc
2
InChI:   InChI=1/C33H34N4O2/c1-2-3-7-24-11-13-27(14-12-24)32(38)36-29-15-16-31(37-19-17-26-9-4-5-10-28(26)23-37)30(20-29)33(39)35-22-25-8-6-18-34-21-25/h4-6,8-16,18,20-21H,2-3,7,17,19,22-23H2,1H3,(H,35,39)(H,36,38)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.661 g/mol  logS: -7.90952  SlogP: 6.70194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456942  Sterimol/B1: 2.73949  Sterimol/B2: 4.99674  Sterimol/B3: 5.61341
  Sterimol/B4: 8.82489  Sterimol/L: 24.8039 
 
 Surface and Volume Properties
  Accessible surface: 906.447  Positive charged surface: 604.841  Negative charged surface: 301.606  Volume: 524.5
  Hydrophobic surface: 796.299  Hydrophilic surface: 110.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.