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PUBCHEM-ZINC03692779

 MMsINC code: MMs03044618
Type: Ionized
Formula: C21H29ClN2O2+2
SMILES:   Clc1cc(C([NH+]2CCC[NH2+]CC2)c2cc(OC)ccc2)c(OCC)cc1
InChI:   InChI=1/C21H27ClN2O2/c1-3-26-20-9-8-17(22)15-19(20)21(24-12-5-10-23-11-13-24)16-6-4-7-18(14-16)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)=103.433 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: 0.301382  Sterimol/B1: 2.30376  Sterimol/B2: 3.98229  Sterimol/B3: 8.53112
  Sterimol/B4: 8.63627  Sterimol/L: 13.9382 
 
 Surface and Volume Properties
  Accessible surface: 642.094  Positive charged surface: 467.302  Negative charged surface: 174.792  Volume: 381.125
  Hydrophobic surface: 552.41  Hydrophilic surface: 89.684
 
 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:


MMs03044617
PUBCHEM-ZINC03692779