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ASINEX-ZINC04354330

 MMsINC code: MMs00326804
Type: Tautomer
Formula: C22H34N6
SMILES:   n1nnn(C(C)(C)C)c1C(N1CCN(CC1)C1CCCC1)c1ccc(cc1)C
InChI:   InChI=1/C22H34N6/c1-17-9-11-18(12-10-17)20(21-23-24-25-28(21)22(2,3)4)27-15-13-26(14-16-27)19-7-5-6-8-19/h9-12,19-20H,5-8,13-16H2,1-4H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.556 g/mol  logS: -3.15884  SlogP: 3.79312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133844  Sterimol/B1: 1.969  Sterimol/B2: 3.55879  Sterimol/B3: 4.95012
  Sterimol/B4: 10.532  Sterimol/L: 16.1648 
 
 Surface and Volume Properties
  Accessible surface: 657.571  Positive charged surface: 456.438  Negative charged surface: 166.551  Volume: 399.25
  Hydrophobic surface: 589.501  Hydrophilic surface: 68.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs00326803
ASINEX-ZINC04354330