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PUBCHEM-ZINC03692778

 MMsINC code: MMs03044616
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.745 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: 0.281831  Sterimol/B1: 2.3439  Sterimol/B2: 4.40996  Sterimol/B3: 8.14564
  Sterimol/B4: 8.2504  Sterimol/L: 14.0043 
 
 Surface and Volume Properties
  Accessible surface: 642.744  Positive charged surface: 470.275  Negative charged surface: 172.469  Volume: 383.5
  Hydrophobic surface: 553.331  Hydrophilic surface: 89.413
 
 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:


MMs03044615
PUBCHEM-ZINC03692778