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MAYBRIDGE-ZINC00173398

 MMsINC code: MMs02147113
Type: Ionized
Formula: C17H20ClN2O2+
SMILES:   Clc1cc(N)c(cc1)C1[NH2+]CCc2c1cc(OC)c(OC)c2
InChI:   InChI=1/C17H19ClN2O2/c1-21-15-7-10-5-6-20-17(13(10)9-16(15)22-2)12-4-3-11(18)8-14(12)19/h3-4,7-9,17,20H,5-6,19H2,1-2H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.812 g/mol  logS: -3.60869  SlogP: 2.24377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175177  Sterimol/B1: 4.25982  Sterimol/B2: 4.42825  Sterimol/B3: 5.66367
  Sterimol/B4: 6.40546  Sterimol/L: 15.1138 
 
 Surface and Volume Properties
  Accessible surface: 560.057  Positive charged surface: 403.181  Negative charged surface: 156.876  Volume: 306.375
  Hydrophobic surface: 457.091  Hydrophilic surface: 102.966
 
 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: 1
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Parent related molecule:


MMs02147112
MAYBRIDGE-ZINC00173398