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PUBCHEM-ZINC03737493

 MMsINC code: MMs03064666
Type: Ionized
Formula: C25H24ClN2O2+
SMILES:   Clc1cc(OC)ccc1C1[NH2+]CCc2c1[nH]c1c2cc(OCc2ccccc2)cc1
InChI:   InChI=1/C25H23ClN2O2/c1-29-17-7-9-20(22(26)14-17)24-25-19(11-12-27-24)21-13-18(8-10-23(21)28-25)30-15-16-5-3-2-4-6-16/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)=76.2334 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: 0.0461902  Sterimol/B1: 2.2816  Sterimol/B2: 3.65409  Sterimol/B3: 4.60999
  Sterimol/B4: 8.27876  Sterimol/L: 21.7563 
 
 Surface and Volume Properties
  Accessible surface: 717.613  Positive charged surface: 456.174  Negative charged surface: 257.251  Volume: 407.5
  Hydrophobic surface: 648.409  Hydrophilic surface: 69.204
 
 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:


MMs03064665
PUBCHEM-ZINC03737493