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ASINEX-ZINC04850295

 MMsINC code: MMs00381541
Type: Tautomer
Formula: C20H32N6
SMILES:   n1nnn(C(CC)(C)C)c1C(N1CCN(CC1)c1ccccc1)CCC
InChI:   InChI=1/C20H32N6/c1-5-10-18(19-21-22-23-26(19)20(3,4)6-2)25-15-13-24(14-16-25)17-11-8-7-9-12-17/h7-9,11-12,18H,5-6,10,13-16H2,1-4H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.518 g/mol  logS: -3.03093  SlogP: 3.8886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858528  Sterimol/B1: 2.06765  Sterimol/B2: 2.6472  Sterimol/B3: 5.63755
  Sterimol/B4: 9.37927  Sterimol/L: 17.3321 
 
 Surface and Volume Properties
  Accessible surface: 621.394  Positive charged surface: 397.715  Negative charged surface: 190.422  Volume: 371.625
  Hydrophobic surface: 516.355  Hydrophilic surface: 105.039
 
 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:


MMs00381540
ASINEX-ZINC04850295