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IBS-ZINC05204712

 MMsINC code: MMs01929363
Type: Ionized
Formula: C18H24ClN2O3+
SMILES:   Clc1ncc(cc1)COc1ccc(cc1OC)C[NH2+]C(CC)CO
InChI:   InChI=1/C18H23ClN2O3/c1-3-15(11-22)20-9-13-4-6-16(17(8-13)23-2)24-12-14-5-7-18(19)21-10-14/h4-8,10,15,20,22H,3,9,11-12H2,1-2H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.854 g/mol  logS: -3.0835  SlogP: 2.6897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611586  Sterimol/B1: 3.04073  Sterimol/B2: 4.25396  Sterimol/B3: 4.76752
  Sterimol/B4: 5.47327  Sterimol/L: 20.4644 
 
 Surface and Volume Properties
  Accessible surface: 653.481  Positive charged surface: 450.46  Negative charged surface: 203.021  Volume: 343.625
  Hydrophobic surface: 537.123  Hydrophilic surface: 116.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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MMs01929362
IBS-ZINC05204712