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PUBCHEM-ZINC03717824

 MMsINC code: MMs03055873
Type: Ionized
Formula: C21H29ClN2O2+2
SMILES:   Clc1cc(C([NH+]2CCC[NH2+]CC2)c2cc(OCC)ccc2)c(OC)cc1
InChI:   InChI=1/C21H27ClN2O2/c1-3-26-18-7-4-6-16(14-18)21(24-12-5-10-23-11-13-24)19-15-17(22)8-9-20(19)25-2/h4,6-9,14-15,21,23H,3,5,10-13H2,1-2H3/p+2/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.928 g/mol  logS: -4.25526  SlogP: 1.7842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20575  Sterimol/B1: 3.43648  Sterimol/B2: 4.44675  Sterimol/B3: 6.46328
  Sterimol/B4: 7.90013  Sterimol/L: 15.6298 
 
 Surface and Volume Properties
  Accessible surface: 661.646  Positive charged surface: 484.386  Negative charged surface: 177.26  Volume: 381.375
  Hydrophobic surface: 573.102  Hydrophilic surface: 88.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs03055872
PUBCHEM-ZINC03717824