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ASINEX-ZINC04999718

 MMsINC code: MMs00428712
Type: Ionized
Formula: C18H24ClN2O3+
SMILES:   Clc1cc(cc(OC)c1OCc1cccnc1)C[NH2+]C(CC)CO
InChI:   InChI=1/C18H23ClN2O3/c1-3-15(11-22)21-10-14-7-16(19)18(17(8-14)23-2)24-12-13-5-4-6-20-9-13/h4-9,15,21-22H,3,10-12H2,1-2H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.854 g/mol  logS: -2.77224  SlogP: 2.6897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395503  Sterimol/B1: 2.68595  Sterimol/B2: 2.90114  Sterimol/B3: 4.00429
  Sterimol/B4: 7.54318  Sterimol/L: 18.3976 
 
 Surface and Volume Properties
  Accessible surface: 637.549  Positive charged surface: 460.005  Negative charged surface: 177.544  Volume: 343.25
  Hydrophobic surface: 532.717  Hydrophilic surface: 104.832
 
 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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Parent related molecule:


MMs00428711
ASINEX-ZINC04999718