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IFLAB-ZINC05255880

 MMsINC code: MMs02085642
Type: Neutral
Formula: C14H20N6O
SMILES:   O(C)c1cc(Nc2nc(nc(n2)NCC)NCC)ccc1
InChI:   InChI=1/C14H20N6O/c1-4-15-12-18-13(16-5-2)20-14(19-12)17-10-7-6-8-11(9-10)21-3/h6-9H,4-5H2,1-3H3,(H3,15,16,17,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-30.8925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.355 g/mol  logS: -4.17346  SlogP: 2.4874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419805  Sterimol/B1: 2.02482  Sterimol/B2: 2.45979  Sterimol/B3: 3.65955
  Sterimol/B4: 9.39174  Sterimol/L: 15.8801 
 
 Surface and Volume Properties
  Accessible surface: 557.565  Positive charged surface: 427.401  Negative charged surface: 130.164  Volume: 284.375
  Hydrophobic surface: 381.106  Hydrophilic surface: 176.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.