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NCID-ZINC05722592

 MMsINC code: MMs02489446
Type: Ionized
Formula: C26H35N2O4+
SMILES:   O(C(=O)C1[NH+](CCC1)CC(NC(OC(C)(C)C)=O)Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C26H34N2O4/c1-26(2,3)32-25(30)27-22(17-20-11-6-4-7-12-20)18-28-16-10-15-23(28)24(29)31-19-21-13-8-5-9-14-21/h4-9,11-14,22-23H,10,15-19H2,1-3H3,(H,27,30)/p+1/t22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.576 g/mol  logS: -5.25288  SlogP: 3.17947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240968  Sterimol/B1: 2.3306  Sterimol/B2: 4.09298  Sterimol/B3: 6.03836
  Sterimol/B4: 10.9295  Sterimol/L: 17.6175 
 
 Surface and Volume Properties
  Accessible surface: 783.364  Positive charged surface: 532.529  Negative charged surface: 250.835  Volume: 457.625
  Hydrophobic surface: 697.894  Hydrophilic surface: 85.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02489445
NCID-ZINC05722592