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PUBCHEM-ZINC05499211

 MMsINC code: MMs03287712
Type: Neutral
Formula: C14H24N6O2
SMILES:   OC(CN(CCCC)CCO)Cn1c2ncnc(N)c2nc1
InChI:   InChI=1/C14H24N6O2/c1-2-3-4-19(5-6-21)7-11(22)8-20-10-18-12-13(15)16-9-17-14(12)20/h9-11,21-22H,2-8H2,1H3,(H2,15,16,17)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.386 g/mol  logS: -1.9351  SlogP: 0.1302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542862  Sterimol/B1: 2.56504  Sterimol/B2: 3.32916  Sterimol/B3: 4.32562
  Sterimol/B4: 6.30625  Sterimol/L: 17.9682 
 
 Surface and Volume Properties
  Accessible surface: 573.691  Positive charged surface: 481.042  Negative charged surface: 92.6486  Volume: 301.375
  Hydrophobic surface: 334.467  Hydrophilic surface: 239.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03287713
PUBCHEM-ZINC05499211