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ASINEX-ZINC04413566

 MMsINC code: MMs00334334
Type: Neutral
Formula: C21H21ClN2O2
SMILES:   Clc1ccc(cc1)COc1c(cccc1OC)CNCc1ccncc1
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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.864 g/mol  logS: -4.23809  SlogP: 5.4116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160499  Sterimol/B1: 2.18726  Sterimol/B2: 5.05712  Sterimol/B3: 5.47312
  Sterimol/B4: 9.6082  Sterimol/L: 14.499 
 
 Surface and Volume Properties
  Accessible surface: 643.255  Positive charged surface: 410.839  Negative charged surface: 232.416  Volume: 356
  Hydrophobic surface: 593.446  Hydrophilic surface: 49.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00334335
ASINEX-ZINC04413566