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PUBCHEM-ZINC05881965

 MMsINC code: MMs03426849
Type: Neutral
Formula: C22H24Cl2N2O
SMILES:   Clc1cc(Cl)ccc1C(OCc1ccc(cc1)C(C)(C)C)Cn1ccnc1
InChI:   InChI=1/C22H24Cl2N2O/c1-22(2,3)17-6-4-16(5-7-17)14-27-21(13-26-11-10-25-15-26)19-9-8-18(23)12-20(19)24/h4-12,15,21H,13-14H2,1-3H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=96.7529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.353 g/mol  logS: -7.04971  SlogP: 7.0738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077094  Sterimol/B1: 2.4956  Sterimol/B2: 4.81334  Sterimol/B3: 6.81639
  Sterimol/B4: 7.10433  Sterimol/L: 16.2833 
 
 Surface and Volume Properties
  Accessible surface: 661.342  Positive charged surface: 359.162  Negative charged surface: 302.18  Volume: 386.375
  Hydrophobic surface: 571.977  Hydrophilic surface: 89.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.