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COMGENEX-ZINC04573917

 MMsINC code: MMs01148492
Type: Ionized
Formula: C19H26ClN4O2+
SMILES:   Clc1cc(ccc1)-c1nc(on1)C1CCCN(C1)C(=O)CCCCC[NH3+]
InChI:   InChI=1/C19H25ClN4O2/c20-16-8-4-6-14(12-16)18-22-19(26-23-18)15-7-5-11-24(13-15)17(25)9-2-1-3-10-21/h4,6,8,12,15H,1-3,5,7,9-11,13,21H2/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.896 g/mol  logS: -4.60077  SlogP: 2.8983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029602  Sterimol/B1: 2.50024  Sterimol/B2: 4.59709  Sterimol/B3: 4.85645
  Sterimol/B4: 6.72218  Sterimol/L: 21.9574 
 
 Surface and Volume Properties
  Accessible surface: 698.872  Positive charged surface: 470.516  Negative charged surface: 228.356  Volume: 364
  Hydrophobic surface: 535.715  Hydrophilic surface: 163.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01148491
COMGENEX-ZINC04573917