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IBS-ZINC02418282

 MMsINC code: MMs01857552
Type: Neutral
Formula: C25H33NO3
SMILES:   O(C)c1ccc(OC)cc1C1N(CCC2(O)C1CCCC2)Cc1ccc(cc1)C
InChI:   InChI=1/C25H33NO3/c1-18-7-9-19(10-8-18)17-26-15-14-25(27)13-5-4-6-22(25)24(26)21-16-20(28-2)11-12-23(21)29-3/h7-12,16,22,24,27H,4-6,13-15,17H2,1-3H3/t22-,24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.543 g/mol  logS: -5.09268  SlogP: 5.24242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151256  Sterimol/B1: 3.53183  Sterimol/B2: 4.69178  Sterimol/B3: 5.17548
  Sterimol/B4: 7.99494  Sterimol/L: 15.6366 
 
 Surface and Volume Properties
  Accessible surface: 664.496  Positive charged surface: 504.457  Negative charged surface: 160.039  Volume: 405.375
  Hydrophobic surface: 624.949  Hydrophilic surface: 39.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01857553
IBS-ZINC02418282