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PUBCHEM-ZINC03737345

 MMsINC code: MMs03064560
Type: Ionized
Formula: C21H24ClN2O+
SMILES:   Clc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1cc(ccc1OC)C(C)C
InChI:   InChI=1/C21H23ClN2O/c1-12(2)13-4-7-19(25-3)17(10-13)20-21-15(8-9-23-20)16-11-14(22)5-6-18(16)24-21/h4-7,10-12,20,23-24H,8-9H2,1-3H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.889 g/mol  logS: -5.78461  SlogP: 4.25767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220019  Sterimol/B1: 2.3526  Sterimol/B2: 3.45699  Sterimol/B3: 6.28161
  Sterimol/B4: 8.49441  Sterimol/L: 15.2066 
 
 Surface and Volume Properties
  Accessible surface: 627.341  Positive charged surface: 428.601  Negative charged surface: 193.388  Volume: 355.125
  Hydrophobic surface: 539.995  Hydrophilic surface: 87.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1
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Parent related molecule:


MMs03064559
PUBCHEM-ZINC03737345