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NANOSIN-ZINC02028666

 MMsINC code: MMs02201856
Type: Neutral
Formula: C36H33N3O3
SMILES:   O(C(=O)c1ccc(cc1)-c1ncc(cc1)CCC)c1cc(NC(=O)c2ccc(cc2)-c2ncc(
cc2)CCC)ccc1
InChI:   InChI=1/C36H33N3O3/c1-3-6-25-10-20-33(37-23-25)27-12-16-29(17-13-27)35(40)39-31-8-5-9-32(22-31)42-36(41)30-18-14-28(15-19-30)34-21-11-26(7-4-2)24-38-34/h5,8-24H,3-4,6-7H2,1-2H3,(H,39,40)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 555.678 g/mol  logS: -10.1248  SlogP: 8.18704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143345  Sterimol/B1: 2.5535  Sterimol/B2: 3.03787  Sterimol/B3: 4.06891
  Sterimol/B4: 11.7038  Sterimol/L: 31.5663 
 
 Surface and Volume Properties
  Accessible surface: 977.202  Positive charged surface: 596.461  Negative charged surface: 369.818  Volume: 557.625
  Hydrophobic surface: 835.284  Hydrophilic surface: 141.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.