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ASINEX-ZINC04230592

 MMsINC code: MMs00319784
Type: Tautomer
Formula: C18H27N5
SMILES:   n1nnn(Cc2ccccc2)c1C(N1CCC(CC1)C)C(C)C
InChI:   InChI=1/C18H27N5/c1-14(2)17(22-11-9-15(3)10-12-22)18-19-20-21-23(18)13-16-7-5-4-6-8-16/h4-8,14-15,17H,9-13H2,1-3H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.449 g/mol  logS: -2.70076  SlogP: 3.5123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183196  Sterimol/B1: 3.51472  Sterimol/B2: 3.73666  Sterimol/B3: 4.36695
  Sterimol/B4: 8.3522  Sterimol/L: 13.0765 
 
 Surface and Volume Properties
  Accessible surface: 544.803  Positive charged surface: 344.942  Negative charged surface: 168.1  Volume: 326.625
  Hydrophobic surface: 455.461  Hydrophilic surface: 89.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  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:


MMs00319783
ASINEX-ZINC04230592