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IFLAB-ZINC02966497

 MMsINC code: MMs02004141
Type: Neutral
Formula: C22H27N2O3+
SMILES:   O(C)c1cc(ccc1OC)C1(O)N2C(=[N+](C1)c1ccccc1)CCCCC2
InChI:   InChI=1/C22H27N2O3/c1-26-19-13-12-17(15-20(19)27-2)22(25)16-23(18-9-5-3-6-10-18)21-11-7-4-8-14-24(21)22/h3,5-6,9-10,12-13,15,25H,4,7-8,11,14,16H2,1-2H3/q+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.469 g/mol  logS: -3.95236  SlogP: 3.7927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242293  Sterimol/B1: 2.15562  Sterimol/B2: 5.43288  Sterimol/B3: 5.57925
  Sterimol/B4: 7.2609  Sterimol/L: 15.1196 
 
 Surface and Volume Properties
  Accessible surface: 634.805  Positive charged surface: 474.011  Negative charged surface: 160.794  Volume: 367.25
  Hydrophobic surface: 577.793  Hydrophilic surface: 57.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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.