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ASINEX-ZINC04847659

 MMsINC code: MMs00377699
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4009 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: 0.130838  Sterimol/B1: 2.63259  Sterimol/B2: 2.96127  Sterimol/B3: 5.60352
  Sterimol/B4: 9.48692  Sterimol/L: 14.7967 
 
 Surface and Volume Properties
  Accessible surface: 591.583  Positive charged surface: 400.473  Negative charged surface: 158.318  Volume: 353.125
  Hydrophobic surface: 544.052  Hydrophilic surface: 47.531
 
 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:


MMs00377698
ASINEX-ZINC04847659