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ASINEX-ZINC04847523

 MMsINC code: MMs00377492
Type: Ionized
Formula: C21H29N6O2+
SMILES:   Oc1nc2c(cc1C[NH+](Cc1nnnn1C1CCCCC1)CCO)cc(cc2)C
InChI:   InChI=1/C21H28N6O2/c1-15-7-8-19-16(11-15)12-17(21(29)22-19)13-26(9-10-28)14-20-23-24-25-27(20)18-5-3-2-4-6-18/h7-8,11-12,18,28H,2-6,9-10,13-14H2,1H3,(H,22,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.503 g/mol  logS: -2.95662  SlogP: 1.94622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664648  Sterimol/B1: 3.23293  Sterimol/B2: 3.61621  Sterimol/B3: 4.64693
  Sterimol/B4: 7.26575  Sterimol/L: 17.1832 
 
 Surface and Volume Properties
  Accessible surface: 657.414  Positive charged surface: 450.693  Negative charged surface: 167.842  Volume: 391.125
  Hydrophobic surface: 531.506  Hydrophilic surface: 125.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:


MMs00377491
ASINEX-ZINC04847523