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ENAMINE-ZINC04821620

 MMsINC code: MMs01553129
Type: Neutral
Formula: C19H20Cl2N2O3
SMILES:   Clc1c(OC(C(=O)Nc2ccc(N3CCOCC3)cc2)C)cccc1Cl
InChI:   InChI=1/C19H20Cl2N2O3/c1-13(26-17-4-2-3-16(20)18(17)21)19(24)22-14-5-7-15(8-6-14)23-9-11-25-12-10-23/h2-8,13H,9-12H2,1H3,(H,22,24)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.286 g/mol  logS: -5.44637  SlogP: 4.236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419156  Sterimol/B1: 1.97679  Sterimol/B2: 3.63866  Sterimol/B3: 5.54127
  Sterimol/B4: 5.79512  Sterimol/L: 19.6502 
 
 Surface and Volume Properties
  Accessible surface: 646.385  Positive charged surface: 372.015  Negative charged surface: 274.369  Volume: 351.625
  Hydrophobic surface: 560.535  Hydrophilic surface: 85.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.