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IBS-ZINC02291450

 MMsINC code: MMs01825133
Type: Neutral
Formula: C21H28N6O2
SMILES:   O1CCN(CC1)CCNC(=O)c1c2nc3c(nc2n(CC(C)C)c1N)cccc3
InChI:   InChI=1/C21H28N6O2/c1-14(2)13-27-19(22)17(21(28)23-7-8-26-9-11-29-12-10-26)18-20(27)25-16-6-4-3-5-15(16)24-18/h3-6,14H,7-13,22H2,1-2H3,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.495 g/mol  logS: -3.6448  SlogP: 2.1511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607063  Sterimol/B1: 2.48695  Sterimol/B2: 4.464  Sterimol/B3: 5.92506
  Sterimol/B4: 9.14836  Sterimol/L: 17.1863 
 
 Surface and Volume Properties
  Accessible surface: 705.132  Positive charged surface: 517.689  Negative charged surface: 187.443  Volume: 388.5
  Hydrophobic surface: 526.142  Hydrophilic surface: 178.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01825134
IBS-ZINC02291450