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CHEMBRIDGE-ZINC01144621

 MMsINC code: MMs00671020
Type: Neutral
Formula: C26H27NO3
SMILES:   O(C)c1ccccc1CCNC(=O)c1ccc(cc1)COc1cc2CCCc2cc1
InChI:   InChI=1/C26H27NO3/c1-29-25-8-3-2-5-21(25)15-16-27-26(28)22-11-9-19(10-12-22)18-30-24-14-13-20-6-4-7-23(20)17-24/h2-3,5,8-14,17H,4,6-7,15-16,18H2,1H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.506 g/mol  logS: -6.59006  SlogP: 5.00171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223902  Sterimol/B1: 2.44691  Sterimol/B2: 2.55847  Sterimol/B3: 5.11046
  Sterimol/B4: 7.37962  Sterimol/L: 24.0621 
 
 Surface and Volume Properties
  Accessible surface: 761.911  Positive charged surface: 500.453  Negative charged surface: 261.457  Volume: 408.125
  Hydrophobic surface: 705.376  Hydrophilic surface: 56.535
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.