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CHEMDIV-ZINC06728661

 MMsINC code: MMs01003073
Type: Neutral
Formula: C19H25ClFN3O2
SMILES:   Clc1cc(F)ccc1CN1CCN(CC(=O)NC2CCC(CC2)C)C1=O
InChI:   InChI=1/C19H25ClFN3O2/c1-13-2-6-16(7-3-13)22-18(25)12-24-9-8-23(19(24)26)11-14-4-5-15(21)10-17(14)20/h4-5,10,13,16H,2-3,6-9,11-12H2,1H3,(H,22,25)/t13-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.879 g/mol  logS: -4.49729  SlogP: 3.678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656614  Sterimol/B1: 2.25925  Sterimol/B2: 4.36962  Sterimol/B3: 4.6406
  Sterimol/B4: 5.51148  Sterimol/L: 18.3954 
 
 Surface and Volume Properties
  Accessible surface: 628.878  Positive charged surface: 415.886  Negative charged surface: 212.992  Volume: 353.375
  Hydrophobic surface: 538  Hydrophilic surface: 90.878
 
 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: no related molecules available.