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ASINEX-ZINC04850376

 MMsINC code: MMs00381728
Type: Tautomer
Formula: C20H30N6
SMILES:   n1nnn(C(CC)(C)C)c1C(N1CCN(CC1)CC=C)c1ccccc1
InChI:   InChI=1/C20H30N6/c1-5-12-24-13-15-25(16-14-24)18(17-10-8-7-9-11-17)19-21-22-23-26(19)20(3,4)6-2/h5,7-11,18H,1,6,12-16H2,2-4H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.502 g/mol  logS: -2.427  SlogP: 3.1182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132803  Sterimol/B1: 2.2024  Sterimol/B2: 2.73808  Sterimol/B3: 5.8288
  Sterimol/B4: 10.5238  Sterimol/L: 15.0837 
 
 Surface and Volume Properties
  Accessible surface: 613.551  Positive charged surface: 388.97  Negative charged surface: 191.304  Volume: 365.875
  Hydrophobic surface: 485.439  Hydrophilic surface: 128.112
 
 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:


MMs00381727
ASINEX-ZINC04850376