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FDA-ZINC00896449

 MMsINC code: MMs01725281
Type: Ionized
Formula: C22H33N2O5+
SMILES:   O(C(=O)C)C1CC2[NH+](CC1C(=O)N(CC)CC)CCc1cc(OC)c(OC)cc12
InChI:   InChI=1/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3/p+1/t17-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.515 g/mol  logS: -2.76019  SlogP: 1.10137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120483  Sterimol/B1: 1.969  Sterimol/B2: 2.51134  Sterimol/B3: 6.42179
  Sterimol/B4: 9.64266  Sterimol/L: 17.1569 
 
 Surface and Volume Properties
  Accessible surface: 685.807  Positive charged surface: 547.8  Negative charged surface: 138.007  Volume: 404
  Hydrophobic surface: 579.676  Hydrophilic surface: 106.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs01725280
FDA-ZINC00896449