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CHEMBLOCK-ZINC04653543

 MMsINC code: MMs00567822
Type: Neutral
Formula: C26H25NO
SMILES:   O(CC)c1ccc(cc1)-c1nc2c(c3c1CCCC3C)c1c(cc2)cccc1
InChI:   InChI=1/C26H25NO/c1-3-28-20-14-11-19(12-15-20)26-22-10-6-7-17(2)24(22)25-21-9-5-4-8-18(21)13-16-23(25)27-26/h4-5,8-9,11-17H,3,6-7,10H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.492 g/mol  logS: -8.70208  SlogP: 6.89347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042615  Sterimol/B1: 3.06823  Sterimol/B2: 3.86896  Sterimol/B3: 5.00343
  Sterimol/B4: 6.18935  Sterimol/L: 19.2406 
 
 Surface and Volume Properties
  Accessible surface: 637.077  Positive charged surface: 407.333  Negative charged surface: 218.3  Volume: 375.875
  Hydrophobic surface: 572.585  Hydrophilic surface: 64.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.