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PUBCHEM-ZINC05408281

 MMsINC code: MMs03258761
Type: Ionized
Formula: C21H26Cl2NO+
SMILES:   Clc1ccc(cc1)C1[NH2+]C(C(C)C(O)(CC)C1C)c1ccc(Cl)cc1
InChI:   InChI=1/C21H25Cl2NO/c1-4-21(25)13(2)19(15-5-9-17(22)10-6-15)24-20(14(21)3)16-7-11-18(23)12-8-16/h5-14,19-20,24-25H,4H2,1-3H3/p+1/t13-,14-,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.351 g/mol  logS: -5.61983  SlogP: 4.9571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210388  Sterimol/B1: 2.49304  Sterimol/B2: 3.31926  Sterimol/B3: 5.27994
  Sterimol/B4: 10.0209  Sterimol/L: 15.734 
 
 Surface and Volume Properties
  Accessible surface: 606.633  Positive charged surface: 309.865  Negative charged surface: 296.769  Volume: 369.5
  Hydrophobic surface: 524.326  Hydrophilic surface: 82.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03258760
PUBCHEM-ZINC05408281