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PUBCHEM-ZINC04450518

 MMsINC code: MMs03121387
Type: Neutral
Formula: C21H20Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1COc1ccc(cc1OC)CNCc1cccnc1
InChI:   InChI=1/C21H20Cl2N2O2/c1-26-21-9-15(11-25-13-16-3-2-8-24-12-16)4-7-20(21)27-14-17-5-6-18(22)10-19(17)23/h2-10,12,25H,11,13-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.309 g/mol  logS: -4.97238  SlogP: 6.065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665474  Sterimol/B1: 2.27991  Sterimol/B2: 4.19915  Sterimol/B3: 4.48485
  Sterimol/B4: 9.15296  Sterimol/L: 20.5399 
 
 Surface and Volume Properties
  Accessible surface: 706.236  Positive charged surface: 419.632  Negative charged surface: 286.604  Volume: 373.75
  Hydrophobic surface: 654.593  Hydrophilic surface: 51.643
 
 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


MMs03121388
PUBCHEM-ZINC04450518