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ASINEX-ZINC04992883

 MMsINC code: MMs00425100
Type: Ionized
Formula: C19H25N4O3+
SMILES:   o1cccc1C1CC(=O)c2c(nc(nc2C)N2CC[NH+](CC2)CCO)C1
InChI:   InChI=1/C19H24N4O3/c1-13-18-15(11-14(12-16(18)25)17-3-2-10-26-17)21-19(20-13)23-6-4-22(5-7-23)8-9-24/h2-3,10,14,24H,4-9,11-12H2,1H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.434 g/mol  logS: -2.9292  SlogP: -0.01211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433897  Sterimol/B1: 1.99316  Sterimol/B2: 3.43549  Sterimol/B3: 3.59238
  Sterimol/B4: 9.16183  Sterimol/L: 17.9789 
 
 Surface and Volume Properties
  Accessible surface: 630.509  Positive charged surface: 480.724  Negative charged surface: 149.786  Volume: 347.75
  Hydrophobic surface: 500.745  Hydrophilic surface: 129.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00425099
ASINEX-ZINC04992883