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BACHEM-ZINC02561087

 MMsINC code: MMs00484169
Type: Ionized
Formula: C16H21N4O3+
SMILES:   O(C(=O)C(NC(=O)C([NH3+])Cc1ccccc1)Cc1nc[nH]c1)C
InChI:   InChI=1/C16H20N4O3/c1-23-16(22)14(8-12-9-18-10-19-12)20-15(21)13(17)7-11-5-3-2-4-6-11/h2-6,9-10,13-14H,7-8,17H2,1H3,(H,18,19)(H,20,21)/p+1/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.369 g/mol  logS: -2.25413  SlogP: -0.53686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848013  Sterimol/B1: 2.21  Sterimol/B2: 2.59267  Sterimol/B3: 4.84111
  Sterimol/B4: 10.0004  Sterimol/L: 15.0939 
 
 Surface and Volume Properties
  Accessible surface: 585.355  Positive charged surface: 427.596  Negative charged surface: 157.758  Volume: 309.75
  Hydrophobic surface: 422.023  Hydrophilic surface: 163.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00484168
BACHEM-ZINC02561087