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PUBCHEM-ZINC03678514

 MMsINC code: MMs03040011
Type: Ionized
Formula: C20H20ClN2O3+
SMILES:   Clc1cc(ccc1OC)C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C20H19ClN2O3/c1-25-17-8-7-11(9-14(17)21)18-19-13(10-16(23-18)20(24)26-2)12-5-3-4-6-15(12)22-19/h3-9,16,18,22-23H,10H2,1-2H3/p+1/t16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.844 g/mol  logS: -4.68842  SlogP: 2.67587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762477  Sterimol/B1: 3.96959  Sterimol/B2: 4.78521  Sterimol/B3: 6.5015
  Sterimol/B4: 7.69924  Sterimol/L: 15.916 
 
 Surface and Volume Properties
  Accessible surface: 627.256  Positive charged surface: 407.74  Negative charged surface: 214.253  Volume: 347
  Hydrophobic surface: 548.962  Hydrophilic surface: 78.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03040010
PUBCHEM-ZINC03678514