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PUBCHEM-ZINC01530454

 MMsINC code: MMs02813335
Type: Neutral
Formula: C21H27ClN2O3
SMILES:   Clc1cc(ccc1OCCCCCCCc1onc(c1)C)C=1OCC(N=1)C
InChI:   InChI=1/C21H27ClN2O3/c1-15-12-18(27-24-15)8-6-4-3-5-7-11-25-20-10-9-17(13-19(20)22)21-23-16(2)14-26-21/h9-10,12-13,16H,3-8,11,14H2,1-2H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=78.4329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.911 g/mol  logS: -5.69988  SlogP: 5.37369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013641  Sterimol/B1: 2.42487  Sterimol/B2: 4.01895  Sterimol/B3: 4.60854
  Sterimol/B4: 4.82787  Sterimol/L: 26.018 
 
 Surface and Volume Properties
  Accessible surface: 743.839  Positive charged surface: 490.144  Negative charged surface: 253.695  Volume: 382.75
  Hydrophobic surface: 668.426  Hydrophilic surface: 75.413
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.