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PUBCHEM-ZINC06116379

 MMsINC code: MMs03545325
Type: Neutral
Formula: C24H26ClN3
SMILES:   Clc1ccc(cc1)C(CCN1CCN(CC1)c1ncccc1)c1ccccc1
InChI:   InChI=1/C24H26ClN3/c25-22-11-9-21(10-12-22)23(20-6-2-1-3-7-20)13-15-27-16-18-28(19-17-27)24-8-4-5-14-26-24/h1-12,14,23H,13,15-19H2/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.946 g/mol  logS: -4.82003  SlogP: 5.0792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786416  Sterimol/B1: 2.4381  Sterimol/B2: 3.47799  Sterimol/B3: 4.33391
  Sterimol/B4: 10.211  Sterimol/L: 18.4364 
 
 Surface and Volume Properties
  Accessible surface: 687.763  Positive charged surface: 429.532  Negative charged surface: 258.231  Volume: 393.375
  Hydrophobic surface: 665.967  Hydrophilic surface: 21.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03545326
PUBCHEM-ZINC06116379