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PUBCHEM-ZINC03876053

 MMsINC code: MMs03083198
Type: Ionized
Formula: C21H34NO3+
SMILES:   O(C)c1cc2C3[NH+](CC(CC(C)C)C(O)(C3)CC)CCc2cc1OC
InChI:   InChI=1/C21H33NO3/c1-6-21(23)12-18-17-11-20(25-5)19(24-4)10-15(17)7-8-22(18)13-16(21)9-14(2)3/h10-11,14,16,18,23H,6-9,12-13H2,1-5H3/p+1/t16-,18+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.507 g/mol  logS: -4.14282  SlogP: 2.48847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133579  Sterimol/B1: 2.17509  Sterimol/B2: 3.39132  Sterimol/B3: 5.04955
  Sterimol/B4: 8.69404  Sterimol/L: 16.0702 
 
 Surface and Volume Properties
  Accessible surface: 626.044  Positive charged surface: 505.956  Negative charged surface: 120.089  Volume: 373.125
  Hydrophobic surface: 513.791  Hydrophilic surface: 112.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03083197
PUBCHEM-ZINC03876053