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PUBCHEM-ZINC04700657

 MMsINC code: MMs03160180
Type: Neutral
Formula: C16H22ClN3O2
SMILES:   Clc1ccc(cc1)CNC(=O)C(=O)NCC1N(CCC1)CC
InChI:   InChI=1/C16H22ClN3O2/c1-2-20-9-3-4-14(20)11-19-16(22)15(21)18-10-12-5-7-13(17)8-6-12/h5-8,14H,2-4,9-11H2,1H3,(H,18,21)(H,19,22)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.824 g/mol  logS: -3.21535  SlogP: 1.8231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416269  Sterimol/B1: 2.48263  Sterimol/B2: 3.62595  Sterimol/B3: 3.91945
  Sterimol/B4: 6.67336  Sterimol/L: 18.8766 
 
 Surface and Volume Properties
  Accessible surface: 607.142  Positive charged surface: 375.593  Negative charged surface: 231.549  Volume: 309.25
  Hydrophobic surface: 477.454  Hydrophilic surface: 129.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03160181
PUBCHEM-ZINC04700657