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IFLAB-ZINC04850780

 MMsINC code: MMs02064729
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1179 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: 0.0670435  Sterimol/B1: 2.55593  Sterimol/B2: 3.62443  Sterimol/B3: 3.69134
  Sterimol/B4: 10.6093  Sterimol/L: 20.0498 
 
 Surface and Volume Properties
  Accessible surface: 705.824  Positive charged surface: 481.991  Negative charged surface: 223.832  Volume: 401.625
  Hydrophobic surface: 665.613  Hydrophilic surface: 40.211
 
 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:


MMs02064728
IFLAB-ZINC04850780