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CHEMDIV-ZINC05153449

 MMsINC code: MMs00993575
Type: Ionized
Formula: C25H34NO2+
SMILES:   O1CC[NH+](CC1)CC(C(O)(C1CCCCC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H33NO2/c27-25(22-12-6-2-7-13-22,23-14-8-3-9-15-23)24(21-10-4-1-5-11-21)20-26-16-18-28-19-17-26/h1-2,4-7,10-13,23-24,27H,3,8-9,14-20H2/p+1/t24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.552 g/mol  logS: -5.19918  SlogP: 3.4649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315855  Sterimol/B1: 2.55965  Sterimol/B2: 4.98199  Sterimol/B3: 7.51845
  Sterimol/B4: 8.01692  Sterimol/L: 14.9485 
 
 Surface and Volume Properties
  Accessible surface: 647.16  Positive charged surface: 487.286  Negative charged surface: 159.874  Volume: 408.75
  Hydrophobic surface: 601.524  Hydrophilic surface: 45.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00993574
CHEMDIV-ZINC05153449