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PUBCHEM-ZINC05781644

 MMsINC code: MMs03383601
Type: Ionized
Formula: C23H30NO+
SMILES:   O(C(c1ccc(cc1)C)c1ccccc1)C1CC2[NH+](C(C1)CCC2)C
InChI:   InChI=1/C23H29NO/c1-17-11-13-19(14-12-17)23(18-7-4-3-5-8-18)25-22-15-20-9-6-10-21(16-22)24(20)2/h3-5,7-8,11-14,20-23H,6,9-10,15-16H2,1-2H3/p+1/t20-,21+,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.499 g/mol  logS: -4.92293  SlogP: 3.79472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211465  Sterimol/B1: 2.3607  Sterimol/B2: 4.01434  Sterimol/B3: 4.21953
  Sterimol/B4: 10.8434  Sterimol/L: 13.7036 
 
 Surface and Volume Properties
  Accessible surface: 605.178  Positive charged surface: 437.552  Negative charged surface: 167.626  Volume: 370
  Hydrophobic surface: 575.761  Hydrophilic surface: 29.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03383600
PUBCHEM-ZINC05781644