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CHEMDIV-ZINC02721435

 MMsINC code: MMs00886243
Type: Neutral
Formula: C26H27N3O2
SMILES:   O(C)c1ccccc1C(=O)NCCc1nc2c(n1Cc1cc(ccc1C)C)cccc2
InChI:   InChI=1/C26H27N3O2/c1-18-12-13-19(2)20(16-18)17-29-23-10-6-5-9-22(23)28-25(29)14-15-27-26(30)21-8-4-7-11-24(21)31-3/h4-13,16H,14-15,17H2,1-3H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -6.27203  SlogP: 4.94891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076041  Sterimol/B1: 2.17913  Sterimol/B2: 3.57615  Sterimol/B3: 4.44977
  Sterimol/B4: 10.2499  Sterimol/L: 17.2126 
 
 Surface and Volume Properties
  Accessible surface: 710.659  Positive charged surface: 449.903  Negative charged surface: 260.755  Volume: 416.5
  Hydrophobic surface: 639.155  Hydrophilic surface: 71.504
 
 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.