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COMGENEX-ZINC06724523

 MMsINC code: MMs01195145
Type: Ionized
Formula: C24H27ClN3O+
SMILES:   Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCC[NH+]1CCCC1)-c1ccccc1
InChI:   InChI=1/C24H26ClN3O/c1-18-22(24(29)26-13-16-27-14-5-6-15-27)17-23(19-9-11-20(25)12-10-19)28(18)21-7-3-2-4-8-21/h2-4,7-12,17H,5-6,13-16H2,1H3,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.953 g/mol  logS: -5.56084  SlogP: 3.51462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052999  Sterimol/B1: 2.618  Sterimol/B2: 2.92243  Sterimol/B3: 4.78163
  Sterimol/B4: 9.45066  Sterimol/L: 18.3557 
 
 Surface and Volume Properties
  Accessible surface: 712.403  Positive charged surface: 459.264  Negative charged surface: 253.139  Volume: 409.875
  Hydrophobic surface: 643.391  Hydrophilic surface: 69.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01195144
COMGENEX-ZINC06724523