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NCID-ZINC04429030

 MMsINC code: MMs02387197
Type: Ionized
Formula: C28H32Cl2N3O+
SMILES:   Clc1ccc(cc1)C(Nc1c2cc(OC)ccc2nc2c1ccc(Cl)c2)CCC[NH+](CC)CC
InChI:   InChI=1/C28H31Cl2N3O/c1-4-33(5-2)16-6-7-25(19-8-10-20(29)11-9-19)32-28-23-14-12-21(30)17-27(23)31-26-15-13-22(34-3)18-24(26)28/h8-15,17-18,25H,4-7,16H2,1-3H3,(H,31,32)/p+1/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.49 g/mol  logS: -7.83488  SlogP: 6.657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186805  Sterimol/B1: 4.58795  Sterimol/B2: 4.78112  Sterimol/B3: 6.00419
  Sterimol/B4: 9.90871  Sterimol/L: 17.2226 
 
 Surface and Volume Properties
  Accessible surface: 805.714  Positive charged surface: 483.532  Negative charged surface: 316.43  Volume: 491.625
  Hydrophobic surface: 710.152  Hydrophilic surface: 95.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02387196
NCID-ZINC04429030