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NANOSIN-ZINC04427885

 MMsINC code: MMs02207334
Type: Neutral
Formula: C26H28N2O2
SMILES:   O=C(Nc1ccc(cc1)C)C(Cc1ccccc1)CC(=O)NCCc1ccccc1
InChI:   InChI=1/C26H28N2O2/c1-20-12-14-24(15-13-20)28-26(30)23(18-22-10-6-3-7-11-22)19-25(29)27-17-16-21-8-4-2-5-9-21/h2-15,23H,16-19H2,1H3,(H,27,29)(H,28,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.522 g/mol  logS: -5.5306  SlogP: 4.54136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415095  Sterimol/B1: 2.4964  Sterimol/B2: 3.04777  Sterimol/B3: 5.32041
  Sterimol/B4: 8.29292  Sterimol/L: 22.0515 
 
 Surface and Volume Properties
  Accessible surface: 723.993  Positive charged surface: 439.858  Negative charged surface: 284.134  Volume: 413.5
  Hydrophobic surface: 660.946  Hydrophilic surface: 63.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.