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IFLAB-ZINC02966466

 MMsINC code: MMs02004122
Type: Neutral
Formula: C22H27N2O2+
SMILES:   O(CC)c1ccc(cc1)C1(O)N2C(=[N+](C1)c1cc(ccc1)C)CCCC2
InChI:   InChI=1/C22H27N2O2/c1-3-26-20-12-10-18(11-13-20)22(25)16-23(19-8-6-7-17(2)15-19)21-9-4-5-14-24(21)22/h6-8,10-13,15,25H,3-5,9,14,16H2,1-2H3/q+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.47 g/mol  logS: -4.50134  SlogP: 4.09252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227284  Sterimol/B1: 3.97317  Sterimol/B2: 4.05528  Sterimol/B3: 5.38553
  Sterimol/B4: 7.84605  Sterimol/L: 16.1434 
 
 Surface and Volume Properties
  Accessible surface: 634.553  Positive charged surface: 444.421  Negative charged surface: 190.131  Volume: 361.25
  Hydrophobic surface: 557.078  Hydrophilic surface: 77.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.