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NCID-ZINC01602795

 MMsINC code: MMs02255569
Type: Neutral
Formula: C18H22N8O4
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)C)CCCc1[nH]c2c(n1)N(C)C(=O)N(C)C2=
O)C
InChI:   InChI=1/C18H22N8O4/c1-22-10(21-14-12(22)16(28)26(5)18(30)24(14)3)8-6-7-9-19-11-13(20-9)23(2)17(29)25(4)15(11)27/h6-8H2,1-5H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-33.8689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.426 g/mol  logS: -1.82758  SlogP: 0.96124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101067  Sterimol/B1: 2.4324  Sterimol/B2: 3.67193  Sterimol/B3: 6.00657
  Sterimol/B4: 6.63242  Sterimol/L: 19.3291 
 
 Surface and Volume Properties
  Accessible surface: 678.201  Positive charged surface: 555.694  Negative charged surface: 122.507  Volume: 366.125
  Hydrophobic surface: 469.147  Hydrophilic surface: 209.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.