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ENAMINE-ZINC05073667

 MMsINC code: MMs01584011
Type: Ionized
Formula: C25H42NO2+
SMILES:   O(CC(O)C[NH+]1CCC(CC1)Cc1ccccc1)C1CCC(CC1)C(C)(C)C
InChI:   InChI=1/C25H41NO2/c1-25(2,3)22-9-11-24(12-10-22)28-19-23(27)18-26-15-13-21(14-16-26)17-20-7-5-4-6-8-20/h4-8,21-24,27H,9-19H2,1-3H3/p+1/t22-,23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.616 g/mol  logS: -5.70769  SlogP: 3.50637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524145  Sterimol/B1: 2.74735  Sterimol/B2: 3.53409  Sterimol/B3: 4.86428
  Sterimol/B4: 7.38987  Sterimol/L: 19.7231 
 
 Surface and Volume Properties
  Accessible surface: 740.947  Positive charged surface: 565.643  Negative charged surface: 175.304  Volume: 435.125
  Hydrophobic surface: 652.79  Hydrophilic surface: 88.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01584010
ENAMINE-ZINC05073667