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PUBCHEM-ZINC05637693

 MMsINC code: MMs03331607
Type: Neutral
Formula: C26H27N3O2
SMILES:   O(C)c1cc2c(n(c(C)c2C(=O)Nc2c3c(nccc3)ccc2)C2CCCCC2)cc1
InChI:   InChI=1/C26H27N3O2/c1-17-25(26(30)28-23-12-6-11-22-20(23)10-7-15-27-22)21-16-19(31-2)13-14-24(21)29(17)18-8-4-3-5-9-18/h6-7,10-16,18H,3-5,8-9H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -5.96223  SlogP: 6.35952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985079  Sterimol/B1: 2.502  Sterimol/B2: 3.00727  Sterimol/B3: 5.54728
  Sterimol/B4: 10.4802  Sterimol/L: 17.3463 
 
 Surface and Volume Properties
  Accessible surface: 692.072  Positive charged surface: 463.013  Negative charged surface: 218.989  Volume: 412.5
  Hydrophobic surface: 629.049  Hydrophilic surface: 63.023
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.