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PUBCHEM-ZINC06621458

 MMsINC code: MMs03824862
Type: Neutral
Formula: C21H24Cl2N4
SMILES:   Clc1cc(Cl)ccc1-c1[nH]ncc1CN(Cc1ccccc1)CCN(C)C
InChI:   InChI=1/C21H24Cl2N4/c1-26(2)10-11-27(14-16-6-4-3-5-7-16)15-17-13-24-25-21(17)19-9-8-18(22)12-20(19)23/h3-9,12-13H,10-11,14-15H2,1-2H3,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.357 g/mol  logS: -5.22192  SlogP: 5.4801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.435122  Sterimol/B1: 2.57095  Sterimol/B2: 3.1606  Sterimol/B3: 7.05975
  Sterimol/B4: 10.1396  Sterimol/L: 13.2893 
 
 Surface and Volume Properties
  Accessible surface: 625.44  Positive charged surface: 380.663  Negative charged surface: 244.776  Volume: 386.875
  Hydrophobic surface: 557.175  Hydrophilic surface: 68.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03824863
PUBCHEM-ZINC06621458