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PUBCHEM-ZINC03724479

 MMsINC code: MMs03057480
Type: Neutral
Formula: C20H25ClN2O3
SMILES:   Clc1cc(C(N2CCNCC2)c2ccc(OC)cc2OC)c(OC)cc1
InChI:   InChI=1/C20H25ClN2O3/c1-24-15-5-6-16(19(13-15)26-3)20(23-10-8-22-9-11-23)17-12-14(21)4-7-18(17)25-2/h4-7,12-13,20,22H,8-11H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.884 g/mol  logS: -3.82544  SlogP: 3.4559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.343305  Sterimol/B1: 4.01128  Sterimol/B2: 4.75593  Sterimol/B3: 5.8052
  Sterimol/B4: 7.98122  Sterimol/L: 13.7841 
 
 Surface and Volume Properties
  Accessible surface: 608.032  Positive charged surface: 459.943  Negative charged surface: 148.089  Volume: 362
  Hydrophobic surface: 564.676  Hydrophilic surface: 43.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03057481
PUBCHEM-ZINC03724479