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ENAMINE-ZINC06851073

 MMsINC code: MMs01706138
Type: Neutral
Formula: C25H28N3O3+
SMILES:   O(c1ccc(cc1)C(=O)NCC(=O)NCC([NH+](C)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H27N3O3/c1-28(2)23(19-9-5-3-6-10-19)17-26-24(29)18-27-25(30)20-13-15-22(16-14-20)31-21-11-7-4-8-12-21/h3-16,23H,17-18H2,1-2H3,(H,26,29)(H,27,30)/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.517 g/mol  logS: -5.12769  SlogP: 2.3062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450221  Sterimol/B1: 2.11841  Sterimol/B2: 4.6793  Sterimol/B3: 5.35292
  Sterimol/B4: 7.19819  Sterimol/L: 20.1053 
 
 Surface and Volume Properties
  Accessible surface: 746.215  Positive charged surface: 499.558  Negative charged surface: 246.657  Volume: 426
  Hydrophobic surface: 639.983  Hydrophilic surface: 106.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01706139
ENAMINE-ZINC06851073