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ENAMINE-ZINC06601291

 MMsINC code: MMs01682950
Type: Neutral
Formula: C24H33N2O3+
SMILES:   O(Cc1ccccc1)c1ccc(cc1OC)C(=O)NCC1([NH+](C)C)CCCCC1
InChI:   InChI=1/C24H32N2O3/c1-26(2)24(14-8-5-9-15-24)18-25-23(27)20-12-13-21(22(16-20)28-3)29-17-19-10-6-4-7-11-19/h4,6-7,10-13,16H,5,8-9,14-15,17-18H2,1-3H3,(H,25,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.539 g/mol  logS: -4.74431  SlogP: 3.1178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409445  Sterimol/B1: 2.05675  Sterimol/B2: 4.33835  Sterimol/B3: 5.46286
  Sterimol/B4: 6.94174  Sterimol/L: 20.5468 
 
 Surface and Volume Properties
  Accessible surface: 715.904  Positive charged surface: 547.391  Negative charged surface: 168.513  Volume: 415.75
  Hydrophobic surface: 647.412  Hydrophilic surface: 68.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01682951
ENAMINE-ZINC06601291