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CHEMBRIDGE-ZINC04977833

 MMsINC code: MMs00816713
Type: Neutral
Formula: C19H21ClN2O3
SMILES:   Clc1cc(C(=O)Nc2ccc(cc2)CN2CCOCC2)c(OC)cc1
InChI:   InChI=1/C19H21ClN2O3/c1-24-18-7-4-15(20)12-17(18)19(23)21-16-5-2-14(3-6-16)13-22-8-10-25-11-9-22/h2-7,12H,8-11,13H2,1H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.841 g/mol  logS: -4.30247  SlogP: 3.6995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333871  Sterimol/B1: 2.51988  Sterimol/B2: 3.38807  Sterimol/B3: 3.66694
  Sterimol/B4: 8.67912  Sterimol/L: 18.3592 
 
 Surface and Volume Properties
  Accessible surface: 618.604  Positive charged surface: 421.152  Negative charged surface: 197.452  Volume: 337.125
  Hydrophobic surface: 562.694  Hydrophilic surface: 55.91
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00816714
CHEMBRIDGE-ZINC04977833