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NANOSIN-ZINC04255807

 MMsINC code: MMs02204452
Type: Neutral
Formula: C29H33N3O2
SMILES:   O1Cc2nc(COc3ccc(\C=N/CCCCCCCC\N=C/c4ccc1cc4)cc3)ccc2
InChI:   InChI=1/C29H33N3O2/c1-2-4-6-19-31-21-25-12-16-29(17-13-25)34-23-27-9-7-8-26(32-27)22-33-28-14-10-24(11-15-28)20-30-18-5-3-1/h7-17,20-21H,1-6,18-19,22-23H2/b30-20-,31-21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.602 g/mol  logS: -6.25726  SlogP: 6.9644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742461  Sterimol/B1: 2.88513  Sterimol/B2: 2.93785  Sterimol/B3: 4.31465
  Sterimol/B4: 11.1683  Sterimol/L: 16.1361 
 
 Surface and Volume Properties
  Accessible surface: 772.662  Positive charged surface: 556.01  Negative charged surface: 216.652  Volume: 477.25
  Hydrophobic surface: 682.062  Hydrophilic surface: 90.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.