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ENAMINE-ZINC03354221

 MMsINC code: MMs01391555
Type: Neutral
Formula: C19H22Cl2N2O2
SMILES:   Clc1cc(ccc1Cl)CC(=O)NCC(N(C)C)c1ccc(OC)cc1
InChI:   InChI=1/C19H22Cl2N2O2/c1-23(2)18(14-5-7-15(25-3)8-6-14)12-22-19(24)11-13-4-9-16(20)17(21)10-13/h4-10,18H,11-12H2,1-3H3,(H,22,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.303 g/mol  logS: -4.77723  SlogP: 4.05907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988094  Sterimol/B1: 3.17625  Sterimol/B2: 4.12814  Sterimol/B3: 5.90527
  Sterimol/B4: 6.34986  Sterimol/L: 19.2449 
 
 Surface and Volume Properties
  Accessible surface: 648.101  Positive charged surface: 388.226  Negative charged surface: 259.875  Volume: 353.75
  Hydrophobic surface: 606.944  Hydrophilic surface: 41.157
 
 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


MMs01391556
ENAMINE-ZINC03354221