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PUBCHEM-ZINC06116379

 MMsINC code: MMs03545326
Type: Ionized
Formula: C24H27ClN3+
SMILES:   Clc1ccc(cc1)C(CC[NH+]1CCN(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/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.954 g/mol  logS: -4.79564  SlogP: 3.6621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701889  Sterimol/B1: 2.45858  Sterimol/B2: 3.67477  Sterimol/B3: 3.918
  Sterimol/B4: 10.2972  Sterimol/L: 19.1339 
 
 Surface and Volume Properties
  Accessible surface: 707.654  Positive charged surface: 450.682  Negative charged surface: 256.971  Volume: 405.5
  Hydrophobic surface: 660.904  Hydrophilic surface: 46.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03545325
PUBCHEM-ZINC06116379