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IFLAB-ZINC04850782

 MMsINC code: MMs02064731
Type: Ionized
Formula: C22H29ClN3O2+
SMILES:   Clc1ccc(OCC(=O)NCC([NH+]2CCN(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)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.946 g/mol  logS: -4.50417  SlogP: 1.81052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070343  Sterimol/B1: 2.09021  Sterimol/B2: 3.27187  Sterimol/B3: 4.16384
  Sterimol/B4: 10.2811  Sterimol/L: 20.6897 
 
 Surface and Volume Properties
  Accessible surface: 722.432  Positive charged surface: 491.065  Negative charged surface: 231.366  Volume: 403
  Hydrophobic surface: 657.175  Hydrophilic surface: 65.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02064730
IFLAB-ZINC04850782