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IFLAB-ZINC04850780

 MMsINC code: MMs02064728
Type: Neutral
Formula: C22H28ClN3O2
SMILES:   Clc1ccc(OCC(=O)NCC(N2CCN(CC2)C)c2ccc(cc2)C)cc1
InChI:   InChI=1/C22H28ClN3O2/c1-17-3-5-18(6-4-17)21(26-13-11-25(2)12-14-26)15-24-22(27)16-28-20-9-7-19(23)8-10-20/h3-10,21H,11-16H2,1-2H3,(H,24,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.938 g/mol  logS: -4.52856  SlogP: 3.22762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679854  Sterimol/B1: 2.13864  Sterimol/B2: 3.22187  Sterimol/B3: 4.61719
  Sterimol/B4: 9.41499  Sterimol/L: 20.7923 
 
 Surface and Volume Properties
  Accessible surface: 708.57  Positive charged surface: 462.531  Negative charged surface: 246.039  Volume: 391.875
  Hydrophobic surface: 653.003  Hydrophilic surface: 55.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02064729
IFLAB-ZINC04850780