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AURORAFEINCHEMIE-ZINC03548984

 MMsINC code: MMs00456451
Type: Neutral
Formula: C14H20ClN3O2
SMILES:   Clc1cc(NC(=O)C(NC(=O)N)C(CC)C)ccc1C
InChI:   InChI=1/C14H20ClN3O2/c1-4-8(2)12(18-14(16)20)13(19)17-10-6-5-9(3)11(15)7-10/h5-8,12H,4H2,1-3H3,(H,17,19)(H3,16,18,20)/t8-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.786 g/mol  logS: -3.84748  SlogP: 2.66992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09655  Sterimol/B1: 2.45086  Sterimol/B2: 3.28774  Sterimol/B3: 4.76673
  Sterimol/B4: 7.01226  Sterimol/L: 15.1801 
 
 Surface and Volume Properties
  Accessible surface: 528.679  Positive charged surface: 317.471  Negative charged surface: 211.207  Volume: 278.75
  Hydrophobic surface: 355.359  Hydrophilic surface: 173.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.