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ASINEX-ZINC04966005

 MMsINC code: MMs00414897
Type: Neutral
Formula: C18H28N4O
SMILES:   O=C(NC1CCCCCC1)C1CCN(CC1)c1nc(ccn1)C
InChI:   InChI=1/C18H28N4O/c1-14-8-11-19-18(20-14)22-12-9-15(10-13-22)17(23)21-16-6-4-2-3-5-7-16/h8,11,15-16H,2-7,9-10,12-13H2,1H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=64.8648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.449 g/mol  logS: -3.59807  SlogP: 2.84042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490864  Sterimol/B1: 2.23168  Sterimol/B2: 3.87712  Sterimol/B3: 3.96469
  Sterimol/B4: 6.83655  Sterimol/L: 18.3211 
 
 Surface and Volume Properties
  Accessible surface: 597.993  Positive charged surface: 476.317  Negative charged surface: 121.676  Volume: 326.25
  Hydrophobic surface: 536.42  Hydrophilic surface: 61.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.