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IFLAB-ZINC04279124

 MMsINC code: MMs02035290
Type: Ionized
Formula: C22H40NO3+
SMILES:   O(CCOCC(O)C[NH2+]C(CC(C)(C)C)(C)C)c1ccccc1C(C)C
InChI:   InChI=1/C22H39NO3/c1-17(2)19-10-8-9-11-20(19)26-13-12-25-15-18(24)14-23-22(6,7)16-21(3,4)5/h8-11,17-18,23-24H,12-16H2,1-7H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.566 g/mol  logS: -5.03788  SlogP: 3.3445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931869  Sterimol/B1: 2.20729  Sterimol/B2: 2.58965  Sterimol/B3: 6.72735
  Sterimol/B4: 7.66636  Sterimol/L: 18.2026 
 
 Surface and Volume Properties
  Accessible surface: 705.071  Positive charged surface: 528.993  Negative charged surface: 176.078  Volume: 413.875
  Hydrophobic surface: 589.209  Hydrophilic surface: 115.862
 
 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:


MMs02035289
IFLAB-ZINC04279124