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PUBCHEM-ZINC03679321

 MMsINC code: MMs03040518
Type: Ionized
Formula: C22H26N3O3+
SMILES:   O(CC[NH+](C)C)c1ccc(cc1)C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(=O)[O
-]
InChI:   InChI=1/C22H25N3O3/c1-25(2)11-12-28-15-9-7-14(8-10-15)20-21-17(13-19(24-20)22(26)27)16-5-3-4-6-18(16)23-21/h3-10,19-20,23-24H,11-13H2,1-2H3,(H,26,27)/p+1/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.468 g/mol  logS: -3.67575  SlogP: -0.88593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538191  Sterimol/B1: 3.58986  Sterimol/B2: 3.68332  Sterimol/B3: 4.39659
  Sterimol/B4: 7.6938  Sterimol/L: 18.3191 
 
 Surface and Volume Properties
  Accessible surface: 675.123  Positive charged surface: 476.737  Negative charged surface: 193.502  Volume: 376.625
  Hydrophobic surface: 503.138  Hydrophilic surface: 171.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 2
  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:


MMs03040517
PUBCHEM-ZINC03679321