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PUBCHEM-ZINC03678567

 MMsINC code: MMs03040081
Type: Ionized
Formula: C22H25N2O4+
SMILES:   O(C)c1cc(C)c(OC)cc1C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C22H24N2O4/c1-12-9-19(27-3)15(11-18(12)26-2)21-20-14(10-17(24-21)22(25)28-4)13-7-5-6-8-16(13)23-20/h5-9,11,17,21,23-24H,10H2,1-4H3/p+1/t17-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.452 g/mol  logS: -4.16498  SlogP: 2.33949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133571  Sterimol/B1: 3.95696  Sterimol/B2: 4.306  Sterimol/B3: 5.49877
  Sterimol/B4: 6.8641  Sterimol/L: 14.8612 
 
 Surface and Volume Properties
  Accessible surface: 662.953  Positive charged surface: 510.45  Negative charged surface: 147.02  Volume: 376.625
  Hydrophobic surface: 593.094  Hydrophilic surface: 69.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03040080
PUBCHEM-ZINC03678567