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ASINEX-ZINC01813800

MMsINC code: MMs00258376

Type: Neutral
Formula: C20H25N2O2+
SMILES:   O(CC)c1ccc(cc1)C(=O)C[N+]=1CCn2c(ccc2C)C=1CC
InChI:   InChI=1/C20H25N2O2/c1-4-18-19-11-6-15(3)22(19)13-12-21(18)14-20(23)16-7-9-17(10-8-16)24-5-2/h6-11H,4-5,12-14H2,1-3H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.7449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.432 g/mol  logS: -3.29253  SlogP: 3.56972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435632  Sterimol/B1: 2.21817  Sterimol/B2: 2.46246  Sterimol/B3: 4.89087
  Sterimol/B4: 6.41003  Sterimol/L: 19.3519 
 
 Surface and Volume Properties
  Accessible surface: 614.872  Positive charged surface: 410.033  Negative charged surface: 204.839  Volume: 336.375
  Hydrophobic surface: 532.53  Hydrophilic surface: 82.342
 
 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.