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ASINEX-ZINC04169562

 MMsINC code: MMs00314406
Type: Ionized
Formula: C19H20N5O-
SMILES:   O=C(Nc1cc(ccc1)C)C(Cc1ccc(cc1)CC)c1nnn[n-]1
InChI:   InChI=1/C19H21N5O/c1-3-14-7-9-15(10-8-14)12-17(18-21-23-24-22-18)19(25)20-16-6-4-5-13(2)11-16/h4-11,17H,3,12H2,1-2H3,(H2,20,21,22,23,24,25)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.403 g/mol  logS: -4.39012  SlogP: 2.66456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526761  Sterimol/B1: 3.32841  Sterimol/B2: 3.97594  Sterimol/B3: 4.60421
  Sterimol/B4: 5.67892  Sterimol/L: 19.416 
 
 Surface and Volume Properties
  Accessible surface: 615.949  Positive charged surface: 322.277  Negative charged surface: 293.672  Volume: 332.5
  Hydrophobic surface: 467.235  Hydrophilic surface: 148.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  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:


MMs00314405
ASINEX-ZINC04169562