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CHEMBRIDGE-ZINC04725586

 MMsINC code: MMs00780844
Type: Ionized
Formula: C23H31N2O3+
SMILES:   O(C)c1cc(OC)ccc1C[NH+]1CCC(CC1)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C23H30N2O3/c1-17(18-7-5-4-6-8-18)24-23(26)19-11-13-25(14-12-19)16-20-9-10-21(27-2)15-22(20)28-3/h4-10,15,17,19H,11-14,16H2,1-3H3,(H,24,26)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.512 g/mol  logS: -3.90924  SlogP: 2.738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991967  Sterimol/B1: 3.45686  Sterimol/B2: 4.07291  Sterimol/B3: 5.60185
  Sterimol/B4: 7.54398  Sterimol/L: 18.442 
 
 Surface and Volume Properties
  Accessible surface: 715.104  Positive charged surface: 536.133  Negative charged surface: 178.971  Volume: 401.25
  Hydrophobic surface: 639.024  Hydrophilic surface: 76.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00780843
CHEMBRIDGE-ZINC04725586