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PUBCHEM-ZINC06001886

 MMsINC code: MMs03484274
Type: Ionized
Formula: C22H30N3O4+
SMILES:   O1c2cc(ccc2OC1)C1N(C2(CC[NH+](CC2)C)C(=O)NC2CCCC2)C(=O)C1
InChI:   InChI=1/C22H29N3O4/c1-24-10-8-22(9-11-24,21(27)23-16-4-2-3-5-16)25-17(13-20(25)26)15-6-7-18-19(12-15)29-14-28-18/h6-7,12,16-17H,2-5,8-11,13-14H2,1H3,(H,23,27)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.499 g/mol  logS: -2.96525  SlogP: 0.8903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18849  Sterimol/B1: 2.17926  Sterimol/B2: 3.61292  Sterimol/B3: 5.523
  Sterimol/B4: 10.7976  Sterimol/L: 15.6558 
 
 Surface and Volume Properties
  Accessible surface: 631.325  Positive charged surface: 449.966  Negative charged surface: 138.954  Volume: 391.5
  Hydrophobic surface: 497.655  Hydrophilic surface: 133.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03484273
PUBCHEM-ZINC06001886