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CHEMBRIDGE-ZINC02836638

 MMsINC code: MMs00722978
Type: Ionized
Formula: C20H23Cl2N2O+
SMILES:   Clc1cc2c3cc(Cl)ccc3n(c2cc1)CC(O)C[NH2+]C1CCCC1
InChI:   InChI=1/C20H22Cl2N2O/c21-13-5-7-19-17(9-13)18-10-14(22)6-8-20(18)24(19)12-16(25)11-23-15-3-1-2-4-15/h5-10,15-16,23,25H,1-4,11-12H2/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.323 g/mol  logS: -5.37998  SlogP: 4.2346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482181  Sterimol/B1: 2.83171  Sterimol/B2: 3.42806  Sterimol/B3: 3.46658
  Sterimol/B4: 9.68312  Sterimol/L: 16.4981 
 
 Surface and Volume Properties
  Accessible surface: 634.279  Positive charged surface: 348.076  Negative charged surface: 275.352  Volume: 356.625
  Hydrophobic surface: 590.107  Hydrophilic surface: 44.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00722977
CHEMBRIDGE-ZINC02836638