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PUBCHEM-ZINC03678769

 MMsINC code: MMs03040232
Type: Ionized
Formula: C22H25N2O3+
SMILES:   O(CCC)c1ccc(cc1)C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C22H24N2O3/c1-3-12-27-15-10-8-14(9-11-15)20-21-17(13-19(24-20)22(25)26-2)16-6-4-5-7-18(16)23-21/h4-11,19-20,23-24H,3,12-13H2,1-2H3/p+1/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.453 g/mol  logS: -4.48311  SlogP: 2.80267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819151  Sterimol/B1: 2.32482  Sterimol/B2: 6.05886  Sterimol/B3: 6.65024
  Sterimol/B4: 7.46645  Sterimol/L: 18.1431 
 
 Surface and Volume Properties
  Accessible surface: 676.676  Positive charged surface: 470.264  Negative charged surface: 200.969  Volume: 366.5
  Hydrophobic surface: 575.427  Hydrophilic surface: 101.249
 
 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:


MMs03040231
PUBCHEM-ZINC03678769