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NCID-ZINC01652998

 MMsINC code: MMs02292100
Type: Neutral
Formula: C19H24N8O4
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)C)CCCc1nc2N(C)C(=O)N(C)C(=O)c2n1C)
C
InChI:   InChI=1/C19H24N8O4/c1-22-10(20-14-12(22)16(28)26(5)18(30)24(14)3)8-7-9-11-21-15-13(23(11)2)17(29)27(6)19(31)25(15)4/h7-9H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-31.0197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.453 g/mol  logS: -1.72159  SlogP: 1.33084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971758  Sterimol/B1: 2.08948  Sterimol/B2: 3.93511  Sterimol/B3: 5.28253
  Sterimol/B4: 7.70619  Sterimol/L: 19.0908 
 
 Surface and Volume Properties
  Accessible surface: 691.211  Positive charged surface: 574.852  Negative charged surface: 116.359  Volume: 388
  Hydrophobic surface: 508.669  Hydrophilic surface: 182.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.