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IBS-ZINC05219487

 MMsINC code: MMs01932749
Type: Ionized
Formula: C21H23ClN3O3+
SMILES:   Clc1cc(ccc1)C1N(CCC[NH+](C)C)C(=O)C(O)=C1C(=O)c1ccncc1
InChI:   InChI=1/C21H22ClN3O3/c1-24(2)11-4-12-25-18(15-5-3-6-16(22)13-15)17(20(27)21(25)28)19(26)14-7-9-23-10-8-14/h3,5-10,13,18,27H,4,11-12H2,1-2H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.886 g/mol  logS: -3.41402  SlogP: 1.9434  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.257745  Sterimol/B1: 4.85458  Sterimol/B2: 5.8216  Sterimol/B3: 6.41602
  Sterimol/B4: 7.42627  Sterimol/L: 15.2854 
 
 Surface and Volume Properties
  Accessible surface: 666.95  Positive charged surface: 443.877  Negative charged surface: 223.073  Volume: 380.875
  Hydrophobic surface: 483.922  Hydrophilic surface: 183.028
 
 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:


MMs01932744
IBS-ZINC05219487