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ASINEX-ZINC04230355

 MMsINC code: MMs00319329
Type: Tautomer
Formula: C20H29N5
SMILES:   n1nnn(c1C(N1CCc2c(C1)cccc2)C(C)C)C1CCCCC1
InChI:   InChI=1/C20H29N5/c1-15(2)19(24-13-12-16-8-6-7-9-17(16)14-24)20-21-22-23-25(20)18-10-4-3-5-11-18/h6-9,15,18-19H,3-5,10-14H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.487 g/mol  logS: -3.0864  SlogP: 4.39107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10874  Sterimol/B1: 2.66607  Sterimol/B2: 3.59408  Sterimol/B3: 5.37327
  Sterimol/B4: 8.22734  Sterimol/L: 15.7309 
 
 Surface and Volume Properties
  Accessible surface: 580.372  Positive charged surface: 367.767  Negative charged surface: 179.371  Volume: 351.375
  Hydrophobic surface: 522.887  Hydrophilic surface: 57.485
 
 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:


MMs00319328
ASINEX-ZINC04230355