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ASINEX-ZINC04102762

 MMsINC code: MMs00303510
Type: Tautomer
Formula: C20H29N7
SMILES:   [nH]1c2cc(ccc2nc1C1CCN(CC1)Cc1nnnn1C(CC)(C)C)C
InChI:   InChI=1/C20H29N7/c1-5-20(3,4)27-18(23-24-25-27)13-26-10-8-15(9-11-26)19-21-16-7-6-14(2)12-17(16)22-19/h6-7,12,15H,5,8-11,13H2,1-4H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.501 g/mol  logS: -3.09789  SlogP: 3.96042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725088  Sterimol/B1: 2.38877  Sterimol/B2: 3.07223  Sterimol/B3: 5.67527
  Sterimol/B4: 7.49344  Sterimol/L: 17.9676 
 
 Surface and Volume Properties
  Accessible surface: 641.284  Positive charged surface: 406.645  Negative charged surface: 200.255  Volume: 367.75
  Hydrophobic surface: 517.654  Hydrophilic surface: 123.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs00303509
ASINEX-ZINC04102762