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ASINEX-ZINC04413566

 MMsINC code: MMs00334335
Type: Ionized
Formula: C21H22ClN2O2+
SMILES:   Clc1ccc(cc1)COc1c(cccc1OC)C[NH2+]Cc1ccncc1
InChI:   InChI=1/C21H21ClN2O2/c1-25-20-4-2-3-18(14-24-13-16-9-11-23-12-10-16)21(20)26-15-17-5-7-19(22)8-6-17/h2-12,24H,13-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.872 g/mol  logS: -4.2137  SlogP: 4.3854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212475  Sterimol/B1: 2.24688  Sterimol/B2: 4.45024  Sterimol/B3: 6.47319
  Sterimol/B4: 6.48099  Sterimol/L: 13.7155 
 
 Surface and Volume Properties
  Accessible surface: 604.182  Positive charged surface: 402.963  Negative charged surface: 201.219  Volume: 360
  Hydrophobic surface: 556.691  Hydrophilic surface: 47.491
 
 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:


MMs00334334
ASINEX-ZINC04413566