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PUBCHEM-ZINC05114110

 MMsINC code: MMs03202190
Type: Neutral
Formula: C21H26Cl2N2O
SMILES:   Clc1cc(Cl)ccc1C(OC\C=C(/CCC=C(C)C)\C)Cn1ccnc1
InChI:   InChI=1/C21H26Cl2N2O/c1-16(2)5-4-6-17(3)9-12-26-21(14-25-11-10-24-15-25)19-8-7-18(22)13-20(19)23/h5,7-11,13,15,21H,4,6,12,14H2,1-3H3/b17-9+/t21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.358 g/mol  logS: -6.27312  SlogP: 7.0024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066108  Sterimol/B1: 2.39602  Sterimol/B2: 4.65808  Sterimol/B3: 4.79913
  Sterimol/B4: 8.2538  Sterimol/L: 17.2728 
 
 Surface and Volume Properties
  Accessible surface: 664.526  Positive charged surface: 380.019  Negative charged surface: 284.508  Volume: 383.875
  Hydrophobic surface: 607.514  Hydrophilic surface: 57.012
 
 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.