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PUBCHEM-ZINC03735208

 MMsINC code: MMs03063412
Type: Ionized
Formula: C25H24ClN2O2+
SMILES:   Clc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1cc(OC)c(OCc2ccccc2)cc1
InChI:   InChI=1/C25H23ClN2O2/c1-29-23-13-17(7-10-22(23)30-15-16-5-3-2-4-6-16)24-25-19(11-12-27-24)20-14-18(26)8-9-21(20)28-25/h2-10,13-14,24,27-28H,11-12,15H2,1H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.932 g/mol  logS: -6.09853  SlogP: 4.97967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824758  Sterimol/B1: 2.22587  Sterimol/B2: 2.32997  Sterimol/B3: 6.52503
  Sterimol/B4: 8.70388  Sterimol/L: 20.7966 
 
 Surface and Volume Properties
  Accessible surface: 725.31  Positive charged surface: 460.181  Negative charged surface: 259.501  Volume: 405.875
  Hydrophobic surface: 660.409  Hydrophilic surface: 64.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Parent related molecule:


MMs03063411
PUBCHEM-ZINC03735208