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PUBCHEM-ZINC01357988

 MMsINC code: MMs02799161
Type: Neutral
Formula: C16H24N4O
SMILES:   O=C(NC1CCCC1)C1CCCN(C1)c1nc(ccn1)C
InChI:   InChI=1/C16H24N4O/c1-12-8-9-17-16(18-12)20-10-4-5-13(11-20)15(21)19-14-6-2-3-7-14/h8-9,13-14H,2-7,10-11H2,1H3,(H,19,21)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=51.2261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.395 g/mol  logS: -2.56763  SlogP: 2.06022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603778  Sterimol/B1: 2.97535  Sterimol/B2: 3.54388  Sterimol/B3: 3.81485
  Sterimol/B4: 6.92719  Sterimol/L: 15.827 
 
 Surface and Volume Properties
  Accessible surface: 557.501  Positive charged surface: 436.954  Negative charged surface: 120.548  Volume: 296
  Hydrophobic surface: 500.332  Hydrophilic surface: 57.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.