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IBS-ZINC04652797

 MMsINC code: MMs01887836
Type: Ionized
Formula: C22H28Cl2NO+
SMILES:   Clc1ccc(cc1)C1[NH2+]C(C(C)C(O)(C)C1CCC)c1ccc(Cl)cc1
InChI:   InChI=1/C22H27Cl2NO/c1-4-5-19-21(16-8-12-18(24)13-9-16)25-20(14(2)22(19,3)26)15-6-10-17(23)11-7-15/h6-14,19-21,25-26H,4-5H2,1-3H3/p+1/t14-,19-,20-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.378 g/mol  logS: -6.4485  SlogP: 5.3472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19143  Sterimol/B1: 3.21652  Sterimol/B2: 4.17548  Sterimol/B3: 4.8677
  Sterimol/B4: 8.67636  Sterimol/L: 16.7339 
 
 Surface and Volume Properties
  Accessible surface: 642.924  Positive charged surface: 350.865  Negative charged surface: 292.059  Volume: 390.625
  Hydrophobic surface: 559.908  Hydrophilic surface: 83.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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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Parent related molecule:


MMs01887835
IBS-ZINC04652797