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IBS-ZINC02241702

 MMsINC code: MMs01813540
Type: Ionized
Formula: C21H22N5O2+
SMILES:   O=C1NC(=O)N(c2nc([nH]c12)C[NH+](Cc1ccccc1)Cc1ccccc1)C
InChI:   InChI=1/C21H21N5O2/c1-25-19-18(20(27)24-21(25)28)22-17(23-19)14-26(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11H,12-14H2,1H3,(H,22,23)(H,24,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.71165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.44 g/mol  logS: -4.11499  SlogP: 2.2938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.307579  Sterimol/B1: 2.73319  Sterimol/B2: 5.41936  Sterimol/B3: 6.54044
  Sterimol/B4: 7.5941  Sterimol/L: 13.5754 
 
 Surface and Volume Properties
  Accessible surface: 622.52  Positive charged surface: 394.597  Negative charged surface: 227.923  Volume: 366.75
  Hydrophobic surface: 440.674  Hydrophilic surface: 181.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs01813539
IBS-ZINC02241702