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NCID-ZINC01692433

 MMsINC code: MMs02324160
Type: Neutral
Formula: C16H28N6O2
SMILES:   OCCN1CCN(CC1)c1nc(ncc1)N1CCN(CC1)CCO
InChI:   InChI=1/C16H28N6O2/c23-13-11-19-3-7-21(8-4-19)15-1-2-17-16(18-15)22-9-5-20(6-10-22)12-14-24/h1-2,23-24H,3-14H2

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Potential Energy
Epot(MMFF94)=159.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.44 g/mol  logS: -0.74394  SlogP: -1.2948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428163  Sterimol/B1: 2.98813  Sterimol/B2: 3.10519  Sterimol/B3: 4.53758
  Sterimol/B4: 6.73839  Sterimol/L: 18.9795 
 
 Surface and Volume Properties
  Accessible surface: 615.403  Positive charged surface: 553.849  Negative charged surface: 61.5543  Volume: 333.125
  Hydrophobic surface: 468.165  Hydrophilic surface: 147.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02324161
NCID-ZINC01692433