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PUBCHEM-ZINC01530458

 MMsINC code: MMs02813339
Type: Neutral
Formula: C22H30N2O3
SMILES:   O1CC(N=C1c1ccc(OCCCCCCCc2onc(c2)C)cc1)CC
InChI:   InChI=1/C22H30N2O3/c1-3-19-16-26-22(23-19)18-10-12-20(13-11-18)25-14-8-6-4-5-7-9-21-15-17(2)24-27-21/h10-13,15,19H,3-9,14,16H2,1-2H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=74.7726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.493 g/mol  logS: -5.16736  SlogP: 5.11039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129267  Sterimol/B1: 2.23692  Sterimol/B2: 3.30188  Sterimol/B3: 3.3586
  Sterimol/B4: 7.94481  Sterimol/L: 25.4462 
 
 Surface and Volume Properties
  Accessible surface: 741.612  Positive charged surface: 526.754  Negative charged surface: 214.858  Volume: 386.5
  Hydrophobic surface: 664.444  Hydrophilic surface: 77.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.