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CHEMBLOCK-ZINC04185114

 MMsINC code: MMs00545792
Type: Neutral
Formula: C26H27NO
SMILES:   O1C(c2c(NC1C1CCCCC1)cccc2)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H27NO/c1-4-12-20(13-5-1)25-27-24-19-11-10-18-23(24)26(28-25,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h2-3,6-11,14-20,25,27H,1,4-5,12-13H2/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.508 g/mol  logS: -7.03728  SlogP: 6.6385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329329  Sterimol/B1: 2.63841  Sterimol/B2: 2.99346  Sterimol/B3: 8.63526
  Sterimol/B4: 8.9711  Sterimol/L: 14.5063 
 
 Surface and Volume Properties
  Accessible surface: 622.857  Positive charged surface: 395.691  Negative charged surface: 227.166  Volume: 382.5
  Hydrophobic surface: 613.828  Hydrophilic surface: 9.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.