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ENAMINE-ZINC03539666

 MMsINC code: MMs01498418
Type: Neutral
Formula: C20H22ClN4O3+
SMILES:   Clc1cc(OC)c(NC(=O)C[NH+](CC=2NC(=O)c3c(N=2)cccc3)C)cc1C
InChI:   InChI=1/C20H21ClN4O3/c1-12-8-16(17(28-3)9-14(12)21)23-19(26)11-25(2)10-18-22-15-7-5-4-6-13(15)20(27)24-18/h4-9H,10-11H2,1-3H3,(H,23,26)(H,22,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.874 g/mol  logS: -5.00652  SlogP: 1.58382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239579  Sterimol/B1: 2.00097  Sterimol/B2: 3.19065  Sterimol/B3: 3.48536
  Sterimol/B4: 8.86695  Sterimol/L: 19.064 
 
 Surface and Volume Properties
  Accessible surface: 689.232  Positive charged surface: 449.516  Negative charged surface: 239.715  Volume: 375.625
  Hydrophobic surface: 544.7  Hydrophilic surface: 144.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs01498419
ENAMINE-ZINC03539666