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PUBCHEM-ZINC01530453

 MMsINC code: MMs02813334
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-/m0/s1

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Potential Energy
Epot(MMFF94)=78.4986 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: 0.0141584  Sterimol/B1: 2.69405  Sterimol/B2: 3.97851  Sterimol/B3: 4.33422
  Sterimol/B4: 5.04859  Sterimol/L: 25.8109 
 
 Surface and Volume Properties
  Accessible surface: 743.802  Positive charged surface: 489.171  Negative charged surface: 254.631  Volume: 381.875
  Hydrophobic surface: 670.431  Hydrophilic surface: 73.371
 
 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.