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ASINEX-ZINC04170383

 MMsINC code: MMs00314581
Type: Neutral
Formula: C18H27N5O4
SMILES:   O1C(CN(CC1C)Cc1nc2N(C)C(=O)N(C)C(=O)c2n1C(C(=O)C)C)C
InChI:   InChI=1/C18H27N5O4/c1-10-7-22(8-11(2)27-10)9-14-19-16-15(23(14)12(3)13(4)24)17(25)21(6)18(26)20(16)5/h10-12H,7-9H2,1-6H3/t10-,11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.445 g/mol  logS: -2.00342  SlogP: 1.646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159586  Sterimol/B1: 4.11112  Sterimol/B2: 4.1612  Sterimol/B3: 5.86639
  Sterimol/B4: 5.89834  Sterimol/L: 16.0022 
 
 Surface and Volume Properties
  Accessible surface: 618.421  Positive charged surface: 477.822  Negative charged surface: 140.599  Volume: 356
  Hydrophobic surface: 456.417  Hydrophilic surface: 162.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00314582
ASINEX-ZINC04170383