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CHEMBLOCK-ZINC01081664

 MMsINC code: MMs00515522
Type: Ionized
Formula: C21H25ClN3O3+
SMILES:   Clc1cc(OC(C(=O)Nc2ccccc2C(=O)N2CC[NH+](CC2)C)C)ccc1
InChI:   InChI=1/C21H24ClN3O3/c1-15(28-17-7-5-6-16(22)14-17)20(26)23-19-9-4-3-8-18(19)21(27)25-12-10-24(2)11-13-25/h3-9,14-15H,10-13H2,1-2H3,(H,23,26)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.902 g/mol  logS: -4.55567  SlogP: 1.7165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200629  Sterimol/B1: 2.22499  Sterimol/B2: 5.56559  Sterimol/B3: 7.55087
  Sterimol/B4: 7.85755  Sterimol/L: 14.2882 
 
 Surface and Volume Properties
  Accessible surface: 692.249  Positive charged surface: 447.551  Negative charged surface: 244.698  Volume: 384.875
  Hydrophobic surface: 581.651  Hydrophilic surface: 110.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00515521
CHEMBLOCK-ZINC01081664