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NANOSIN-ZINC01513818

 MMsINC code: MMs02197934
Type: Neutral
Formula: C26H27N3O2
SMILES:   O=C(NC(c1ccccc1)c1ccccc1)C1(N(C(=O)c2ncccc2)C)CCCC1
InChI:   InChI=1/C26H27N3O2/c1-29(24(30)22-16-8-11-19-27-22)26(17-9-10-18-26)25(31)28-23(20-12-4-2-5-13-20)21-14-6-3-7-15-21/h2-8,11-16,19,23H,9-10,17-18H2,1H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -4.98409  SlogP: 4.4677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192328  Sterimol/B1: 2.56962  Sterimol/B2: 5.393  Sterimol/B3: 5.72884
  Sterimol/B4: 8.00423  Sterimol/L: 15.4485 
 
 Surface and Volume Properties
  Accessible surface: 683.253  Positive charged surface: 426.057  Negative charged surface: 257.196  Volume: 414.125
  Hydrophobic surface: 645.542  Hydrophilic surface: 37.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.