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FDA-ZINC01530938

 MMsINC code: MMs01725588
Type: Neutral
Formula: C13H19ClN2O2
SMILES:   Clc1cc(N)ccc1C(OCCN(CC)CC)=O
InChI:   InChI=1/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.76 g/mol  logS: -2.77409  SlogP: 2.4208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054214  Sterimol/B1: 2.69031  Sterimol/B2: 4.18409  Sterimol/B3: 4.29405
  Sterimol/B4: 5.66607  Sterimol/L: 14.8424 
 
 Surface and Volume Properties
  Accessible surface: 514.299  Positive charged surface: 336.956  Negative charged surface: 177.343  Volume: 260.75
  Hydrophobic surface: 382.016  Hydrophilic surface: 132.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01725589
FDA-ZINC01530938