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ASINEX-ZINC04386766

 MMsINC code: MMs00331431
Type: Neutral
Formula: C20H26N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)Cc1cc(ccc1C)C)N1CCN(CC1)C)C
InChI:   InChI=1/C20H26N6O2/c1-13-5-6-14(2)15(11-13)12-26-16-17(24(4)20(28)22-18(16)27)21-19(26)25-9-7-23(3)8-10-25/h5-6,11H,7-10,12H2,1-4H3,(H,22,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.468 g/mol  logS: -4.08594  SlogP: 1.86604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194694  Sterimol/B1: 2.41261  Sterimol/B2: 3.11894  Sterimol/B3: 5.71888
  Sterimol/B4: 9.68592  Sterimol/L: 14.2838 
 
 Surface and Volume Properties
  Accessible surface: 604.454  Positive charged surface: 466.491  Negative charged surface: 137.963  Volume: 367.375
  Hydrophobic surface: 469.546  Hydrophilic surface: 134.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs00331432
ASINEX-ZINC04386766