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NANOSIN-ZINC04427031

 MMsINC code: MMs02207110
Type: Neutral
Formula: C28H26N2O2
SMILES:   O=C(Nc1c2c(ccc1)cccc2)c1cc(NC(=O)c2ccc(cc2)C(C)(C)C)ccc1
InChI:   InChI=1/C28H26N2O2/c1-28(2,3)22-16-14-20(15-17-22)26(31)29-23-11-6-10-21(18-23)27(32)30-25-13-7-9-19-8-4-5-12-24(19)25/h4-18H,1-3H3,(H,29,31)(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.528 g/mol  logS: -9.22232  SlogP: 6.6419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018118  Sterimol/B1: 2.43073  Sterimol/B2: 3.62593  Sterimol/B3: 4.51611
  Sterimol/B4: 7.87792  Sterimol/L: 22.6066 
 
 Surface and Volume Properties
  Accessible surface: 735.06  Positive charged surface: 404.155  Negative charged surface: 319.991  Volume: 422.75
  Hydrophobic surface: 617.952  Hydrophilic surface: 117.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.