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CHEMBRIDGE-ZINC04421890

 MMsINC code: MMs00769311
Type: Neutral
Formula: C20H29N2O3+
SMILES:   O1c2c(ccc(N(CC)CC)c2)C(C)=C(C[N+]2(CCOCC2)C)C1=O
InChI:   InChI=1/C20H29N2O3/c1-5-21(6-2)16-7-8-17-15(3)18(20(23)25-19(17)13-16)14-22(4)9-11-24-12-10-22/h7-8,13H,5-6,9-12,14H2,1-4H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.463 g/mol  logS: -3.75181  SlogP: 2.7021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079594  Sterimol/B1: 2.18401  Sterimol/B2: 2.90847  Sterimol/B3: 5.40792
  Sterimol/B4: 6.04943  Sterimol/L: 16.6367 
 
 Surface and Volume Properties
  Accessible surface: 585.184  Positive charged surface: 437.274  Negative charged surface: 147.91  Volume: 346.75
  Hydrophobic surface: 442.752  Hydrophilic surface: 142.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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.