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SIAL-ZINC04576746

 MMsINC code: MMs03923966
Type: Neutral
Formula: C21H30NO3+
SMILES:   O1C2C3(C(CCc4c3c1c(OC)cc4)C=CC2OC)CC[N+](C)(C)C
InChI:   InChI=1/C21H30NO3/c1-22(2,3)13-12-21-15-8-6-14-7-10-16(23-4)19(18(14)21)25-20(21)17(24-5)11-9-15/h7,9-11,15,17,20H,6,8,12-13H2,1-5H3/q+1/t15-,17+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.475 g/mol  logS: -2.95423  SlogP: 2.93747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.453506  Sterimol/B1: 3.34743  Sterimol/B2: 4.00317  Sterimol/B3: 6.59782
  Sterimol/B4: 7.51101  Sterimol/L: 11.8579 
 
 Surface and Volume Properties
  Accessible surface: 577.36  Positive charged surface: 483.556  Negative charged surface: 93.8036  Volume: 349.375
  Hydrophobic surface: 476.086  Hydrophilic surface: 101.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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Ions/Tautomers related molecules: no related molecules available.