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ENAMINE-ZINC03416800

 MMsINC code: MMs01429398
Type: Ionized
Formula: C22H26N3O5+
SMILES:   O1CCOc2c1cc(NC(=O)C[NH+](CC(=O)Nc1ccc(cc1)C(=O)C)CC)cc2
InChI:   InChI=1/C22H25N3O5/c1-3-25(13-21(27)23-17-6-4-16(5-7-17)15(2)26)14-22(28)24-18-8-9-19-20(12-18)30-11-10-29-19/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,23,27)(H,24,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.466 g/mol  logS: -4.34598  SlogP: 1.1424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595896  Sterimol/B1: 2.39424  Sterimol/B2: 3.05508  Sterimol/B3: 4.85552
  Sterimol/B4: 10.7276  Sterimol/L: 20.3047 
 
 Surface and Volume Properties
  Accessible surface: 725.265  Positive charged surface: 489.124  Negative charged surface: 236.141  Volume: 396.375
  Hydrophobic surface: 557.568  Hydrophilic surface: 167.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01429397
ENAMINE-ZINC03416800