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IFLAB-ZINC05255934

 MMsINC code: MMs02085676
Type: Neutral
Formula: C15H22N6O2
SMILES:   O(C)c1cc(Nc2nc(nc(n2)NCC)NCC)ccc1OC
InChI:   InChI=1/C15H22N6O2/c1-5-16-13-19-14(17-6-2)21-15(20-13)18-10-7-8-11(22-3)12(9-10)23-4/h7-9H,5-6H2,1-4H3,(H3,16,17,18,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.5726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.381 g/mol  logS: -4.22384  SlogP: 2.496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053013  Sterimol/B1: 2.06052  Sterimol/B2: 2.67865  Sterimol/B3: 4.43003
  Sterimol/B4: 10.7892  Sterimol/L: 16.7471 
 
 Surface and Volume Properties
  Accessible surface: 604.093  Positive charged surface: 491.445  Negative charged surface: 112.648  Volume: 311.5
  Hydrophobic surface: 415.851  Hydrophilic surface: 188.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.