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CHEMBRIDGE-ZINC02679935

 MMsINC code: MMs00713246
Type: Ionized
Formula: C25H35N2O4+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)CC(O)COc1ccccc1C(C)(C)C
InChI:   InChI=1/C25H34N2O4/c1-25(2,3)21-6-4-5-7-22(21)29-17-20(28)16-27-12-10-26(11-13-27)15-19-8-9-23-24(14-19)31-18-30-23/h4-9,14,20,28H,10-13,15-18H2,1-3H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.565 g/mol  logS: -4.58208  SlogP: 2.1196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417597  Sterimol/B1: 2.57513  Sterimol/B2: 3.33112  Sterimol/B3: 4.34127
  Sterimol/B4: 7.60217  Sterimol/L: 21.7969 
 
 Surface and Volume Properties
  Accessible surface: 751.76  Positive charged surface: 552.295  Negative charged surface: 199.465  Volume: 436.5
  Hydrophobic surface: 602.539  Hydrophilic surface: 149.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00713245
CHEMBRIDGE-ZINC02679935