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ASINEX-ZINC04230651

 MMsINC code: MMs00319905
Type: Tautomer
Formula: C20H27N7
SMILES:   n1nnn(C(C)(C)C)c1C(N1CCN(CC1)C)c1cc2c(nccc2)cc1
InChI:   InChI=1/C20H27N7/c1-20(2,3)27-19(22-23-24-27)18(26-12-10-25(4)11-13-26)16-7-8-17-15(14-16)6-5-9-21-17/h5-9,14,18H,10-13H2,1-4H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.485 g/mol  logS: -2.31754  SlogP: 2.7201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242453  Sterimol/B1: 3.32135  Sterimol/B2: 4.72018  Sterimol/B3: 4.98516
  Sterimol/B4: 8.55586  Sterimol/L: 14.0306 
 
 Surface and Volume Properties
  Accessible surface: 604.863  Positive charged surface: 425.81  Negative charged surface: 142.245  Volume: 364.625
  Hydrophobic surface: 511.312  Hydrophilic surface: 93.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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:


MMs00319904
ASINEX-ZINC04230651