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PUBCHEM-ZINC03678668

 MMsINC code: MMs03040168
Type: Ionized
Formula: C22H25N2O3+
SMILES:   O(C)c1cc(cc(C)c1C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O)C
InChI:   InChI=1/C22H24N2O3/c1-12-9-13(2)19(18(10-12)26-3)21-20-15(11-17(24-21)22(25)27-4)14-7-5-6-8-16(14)23-20/h5-10,17,21,23-24H,11H2,1-4H3/p+1/t17-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.453 g/mol  logS: -4.90197  SlogP: 2.63931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283998  Sterimol/B1: 4.84961  Sterimol/B2: 5.49293  Sterimol/B3: 6.13478
  Sterimol/B4: 6.54409  Sterimol/L: 15.0767 
 
 Surface and Volume Properties
  Accessible surface: 631.644  Positive charged surface: 448.732  Negative charged surface: 178.055  Volume: 364.625
  Hydrophobic surface: 572.249  Hydrophilic surface: 59.395
 
 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:


MMs03040167
PUBCHEM-ZINC03678668