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IFLAB-ZINC02974558

 MMsINC code: MMs02004240
Type: Neutral
Formula: C24H29N2O5+
SMILES:   O1CCOc2c1cc(cc2)C1(O)N2C(=[N+](C1)c1cc(OC)ccc1OC)CCCCC2
InChI:   InChI=1/C24H29N2O5/c1-28-18-8-10-20(29-2)19(15-18)25-16-24(27,26-11-5-3-4-6-23(25)26)17-7-9-21-22(14-17)31-13-12-30-21/h7-10,14-15,27H,3-6,11-13,16H2,1-2H3/q+1/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=169.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.505 g/mol  logS: -4.20196  SlogP: 3.5639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175966  Sterimol/B1: 2.77785  Sterimol/B2: 3.29731  Sterimol/B3: 6.54412
  Sterimol/B4: 8.03632  Sterimol/L: 18.112 
 
 Surface and Volume Properties
  Accessible surface: 673.357  Positive charged surface: 531.65  Negative charged surface: 141.707  Volume: 404.75
  Hydrophobic surface: 596.413  Hydrophilic surface: 76.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.