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ASINEX-ZINC04847658

 MMsINC code: MMs00377697
Type: Tautomer
Formula: C20H29N5
SMILES:   n1nnn(c1C(N1CCC(CC1)C)c1ccccc1)C1CCCCC1
InChI:   InChI=1/C20H29N5/c1-16-12-14-24(15-13-16)19(17-8-4-2-5-9-17)20-21-22-23-25(20)18-10-6-3-7-11-18/h2,4-5,8-9,16,18-19H,3,6-7,10-15H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.487 g/mol  logS: -3.44115  SlogP: 4.1906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137351  Sterimol/B1: 2.6118  Sterimol/B2: 2.96823  Sterimol/B3: 5.60032
  Sterimol/B4: 9.52529  Sterimol/L: 14.7587 
 
 Surface and Volume Properties
  Accessible surface: 597.884  Positive charged surface: 402.11  Negative charged surface: 162.425  Volume: 351.375
  Hydrophobic surface: 550.832  Hydrophilic surface: 47.052
 
 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:


MMs00377696
ASINEX-ZINC04847658