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CHEMBRIDGE-ZINC00755839

 MMsINC code: MMs00643859
Type: Ionized
Formula: C20H28ClN4O4+
SMILES:   Clc1cc2c(NC(=O)CN(C(C(C)C)C(=O)NCC[NH+]3CCOCC3)C2=O)cc1
InChI:   InChI=1/C20H27ClN4O4/c1-13(2)18(19(27)22-5-6-24-7-9-29-10-8-24)25-12-17(26)23-16-4-3-14(21)11-15(16)20(25)28/h3-4,11,13,18H,5-10,12H2,1-2H3,(H,22,27)(H,23,26)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.921 g/mol  logS: -3.57854  SlogP: -0.2098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193499  Sterimol/B1: 2.58015  Sterimol/B2: 4.70627  Sterimol/B3: 5.9346
  Sterimol/B4: 7.69198  Sterimol/L: 15.8585 
 
 Surface and Volume Properties
  Accessible surface: 654.459  Positive charged surface: 445.776  Negative charged surface: 208.683  Volume: 394.125
  Hydrophobic surface: 507.416  Hydrophilic surface: 147.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00643858
CHEMBRIDGE-ZINC00755839