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ASINEX-ZINC04966176

 MMsINC code: MMs00415032
Type: Neutral
Formula: C17H26N4O
SMILES:   O=C(NC1CCCCC1C)C1CCCN(C1)c1ncccn1
InChI:   InChI=1/C17H26N4O/c1-13-6-2-3-8-15(13)20-16(22)14-7-4-11-21(12-14)17-18-9-5-10-19-17/h5,9-10,13-15H,2-4,6-8,11-12H2,1H3,(H,20,22)/t13-,14+,15+/m0/s1

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Potential Energy
Epot(MMFF94)=52.6042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.422 g/mol  logS: -2.97123  SlogP: 2.3879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983731  Sterimol/B1: 2.53297  Sterimol/B2: 3.11974  Sterimol/B3: 5.40225
  Sterimol/B4: 7.41216  Sterimol/L: 14.8308 
 
 Surface and Volume Properties
  Accessible surface: 555.963  Positive charged surface: 441.744  Negative charged surface: 114.22  Volume: 311.25
  Hydrophobic surface: 486.821  Hydrophilic surface: 69.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.