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ENAMINE-ZINC06551513

 MMsINC code: MMs01671693
Type: Neutral
Formula: C25H34N3O3+
SMILES:   O(CC)c1ccccc1C(=O)NC(C(C)C)C(=O)N1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C25H33N3O3/c1-4-31-22-13-9-8-12-21(22)24(29)26-23(19(2)3)25(30)28-16-14-27(15-17-28)18-20-10-6-5-7-11-20/h5-13,19,23H,4,14-18H2,1-3H3,(H,26,29)/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.565 g/mol  logS: -4.49617  SlogP: 2.0334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141175  Sterimol/B1: 2.29621  Sterimol/B2: 4.6134  Sterimol/B3: 5.5675
  Sterimol/B4: 8.60323  Sterimol/L: 18.7402 
 
 Surface and Volume Properties
  Accessible surface: 757.62  Positive charged surface: 522.1  Negative charged surface: 235.52  Volume: 443.75
  Hydrophobic surface: 635.886  Hydrophilic surface: 121.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01671694
ENAMINE-ZINC06551513