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NCID-ZINC04747907

 MMsINC code: MMs02400030
Type: Ionized
Formula: C23H28NO2+
SMILES:   O(C(C=C)C[NH+]1CCCCC1)C(=O)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H27NO2/c1-2-21(18-24-16-10-5-11-17-24)26-23(25)22(19-12-6-3-7-13-19)20-14-8-4-9-15-20/h2-4,6-9,12-15,21-22H,1,5,10-11,16-18H2/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.482 g/mol  logS: -4.59442  SlogP: 2.9851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14977  Sterimol/B1: 2.55375  Sterimol/B2: 3.7676  Sterimol/B3: 3.95764
  Sterimol/B4: 11.3795  Sterimol/L: 14.6616 
 
 Surface and Volume Properties
  Accessible surface: 634.297  Positive charged surface: 437.561  Negative charged surface: 196.736  Volume: 375.375
  Hydrophobic surface: 576.835  Hydrophilic surface: 57.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02400029
NCID-ZINC04747907