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IFLAB-ZINC04850815

 MMsINC code: MMs02064772
Type: Neutral
Formula: C21H26ClN3O
SMILES:   Clc1ccc(cc1)C(=O)NCC(N1CCN(CC1)C)c1ccc(cc1)C
InChI:   InChI=1/C21H26ClN3O/c1-16-3-5-17(6-4-16)20(25-13-11-24(2)12-14-25)15-23-21(26)18-7-9-19(22)10-8-18/h3-10,20H,11-15H2,1-2H3,(H,23,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.912 g/mol  logS: -4.45174  SlogP: 3.46242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10574  Sterimol/B1: 2.35492  Sterimol/B2: 3.41681  Sterimol/B3: 4.44787
  Sterimol/B4: 8.92482  Sterimol/L: 18.5795 
 
 Surface and Volume Properties
  Accessible surface: 650.313  Positive charged surface: 414.907  Negative charged surface: 235.407  Volume: 369
  Hydrophobic surface: 609.803  Hydrophilic surface: 40.51
 
 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


MMs02064773
IFLAB-ZINC04850815