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CHEMBLOCK-ZINC04753448

 MMsINC code: MMs00577151
Type: Ionized
Formula: C20H26N3O5+
SMILES:   O=C1N(C(=O)CC1[NH+]1CCC(CC1)CNC(=O)C)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C20H25N3O5/c1-13(24)21-12-14-7-9-22(10-8-14)17-11-18(25)23(19(17)26)16-5-3-15(4-6-16)20(27)28-2/h3-6,14,17H,7-12H2,1-2H3,(H,21,24)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.444 g/mol  logS: -2.96292  SlogP: -0.4639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031866  Sterimol/B1: 3.30325  Sterimol/B2: 4.20139  Sterimol/B3: 4.35608
  Sterimol/B4: 5.57175  Sterimol/L: 21.6013 
 
 Surface and Volume Properties
  Accessible surface: 664.952  Positive charged surface: 471.252  Negative charged surface: 193.7  Volume: 370.625
  Hydrophobic surface: 495.428  Hydrophilic surface: 169.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00577150
CHEMBLOCK-ZINC04753448