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CHEMDIV-ZINC04711872

 MMsINC code: MMs00943330
Type: Neutral
Formula: C15H19ClFN3O2
SMILES:   Clc1cc(N2CC(CC2=O)C(=O)NCCN(C)C)ccc1F
InChI:   InChI=1/C15H19ClFN3O2/c1-19(2)6-5-18-15(22)10-7-14(21)20(9-10)11-3-4-13(17)12(16)8-11/h3-4,8,10H,5-7,9H2,1-2H3,(H,18,22)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.787 g/mol  logS: -2.36795  SlogP: 1.5098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329291  Sterimol/B1: 1.969  Sterimol/B2: 3.49036  Sterimol/B3: 4.79104
  Sterimol/B4: 4.79662  Sterimol/L: 18.8601 
 
 Surface and Volume Properties
  Accessible surface: 570.116  Positive charged surface: 370.395  Negative charged surface: 199.721  Volume: 296.125
  Hydrophobic surface: 492.442  Hydrophilic surface: 77.674
 
 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


MMs00943331
CHEMDIV-ZINC04711872