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PUBCHEM-ZINC03678548

 MMsINC code: MMs03040045
Type: Ionized
Formula: C22H25N2O3+
SMILES:   O(C)c1ccc(cc1C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O)CC
InChI:   InChI=1/C22H24N2O3/c1-4-13-9-10-19(26-2)16(11-13)21-20-15(12-18(24-21)22(25)27-3)14-7-5-6-8-17(14)23-20/h5-11,18,21,23-24H,4,12H2,1-3H3/p+1/t18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.453 g/mol  logS: -4.94327  SlogP: 2.58484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313416  Sterimol/B1: 2.13269  Sterimol/B2: 2.75966  Sterimol/B3: 7.43653
  Sterimol/B4: 10.6552  Sterimol/L: 14.4442 
 
 Surface and Volume Properties
  Accessible surface: 657.684  Positive charged surface: 473.582  Negative charged surface: 179.145  Volume: 366
  Hydrophobic surface: 560.56  Hydrophilic surface: 97.124
 
 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:


MMs03040044
PUBCHEM-ZINC03678548