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ASINEX-ZINC02312436

 MMsINC code: MMs00268583
Type: Neutral
Formula: C12H22N4O2
SMILES:   O=C(N1CCN(CC1)C)C(=O)N1CCN(CC1)C
InChI:   InChI=1/C12H22N4O2/c1-13-3-7-15(8-4-13)11(17)12(18)16-9-5-14(2)6-10-16/h3-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.334 g/mol  logS: 0.18284  SlogP: -1.4656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14652  Sterimol/B1: 2.07752  Sterimol/B2: 3.381  Sterimol/B3: 3.90209
  Sterimol/B4: 6.88507  Sterimol/L: 12.652 
 
 Surface and Volume Properties
  Accessible surface: 466.125  Positive charged surface: 408.03  Negative charged surface: 58.0949  Volume: 253
  Hydrophobic surface: 395.553  Hydrophilic surface: 70.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00268584
ASINEX-ZINC02312436