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ENAMINE-ZINC03313053

 MMsINC code: MMs01365145
Type: Neutral
Formula: C17H19ClN2O
SMILES:   Clc1ccccc1C(=O)NCC(N(C)C)c1ccccc1
InChI:   InChI=1/C17H19ClN2O/c1-20(2)16(13-8-4-3-5-9-13)12-19-17(21)14-10-6-7-11-15(14)18/h3-11,16H,12H2,1-2H3,(H,19,21)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.805 g/mol  logS: -3.93109  SlogP: 3.4682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808242  Sterimol/B1: 2.26375  Sterimol/B2: 4.0098  Sterimol/B3: 5.58612
  Sterimol/B4: 5.99857  Sterimol/L: 16.3384 
 
 Surface and Volume Properties
  Accessible surface: 545.094  Positive charged surface: 327.753  Negative charged surface: 217.341  Volume: 295.625
  Hydrophobic surface: 516.716  Hydrophilic surface: 28.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01365146
ENAMINE-ZINC03313053