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ASINEX-ZINC04890552

 MMsINC code: MMs00395717
Type: Ionized
Formula: C19H20ClN2O2+
SMILES:   Clc1nc2c(cc1C[NH2+]Cc1ccc(OC)cc1)cc(OC)cc2
InChI:   InChI=1/C19H19ClN2O2/c1-23-16-5-3-13(4-6-16)11-21-12-15-9-14-10-17(24-2)7-8-18(14)22-19(15)20/h3-10,21H,11-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.834 g/mol  logS: -4.60374  SlogP: 3.7018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677239  Sterimol/B1: 2.25609  Sterimol/B2: 3.80344  Sterimol/B3: 4.25736
  Sterimol/B4: 7.03961  Sterimol/L: 19.304 
 
 Surface and Volume Properties
  Accessible surface: 618.409  Positive charged surface: 408.59  Negative charged surface: 204.813  Volume: 332
  Hydrophobic surface: 546.654  Hydrophilic surface: 71.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00395716
ASINEX-ZINC04890552