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IBS-ZINC05451304

 MMsINC code: MMs01948056
Type: Neutral
Formula: C18H20N4O
SMILES:   O=C(NCCc1n2c(nn1)C=CC=C2)C(CC)c1ccccc1
InChI:   InChI=1/C18H20N4O/c1-2-15(14-8-4-3-5-9-14)18(23)19-12-11-17-21-20-16-10-6-7-13-22(16)17/h3-10,13,15H,2,11-12H2,1H3,(H,19,23)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=64.9922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.385 g/mol  logS: -3.19578  SlogP: 2.62807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939249  Sterimol/B1: 2.23685  Sterimol/B2: 3.19601  Sterimol/B3: 5.40304
  Sterimol/B4: 6.81334  Sterimol/L: 16.9922 
 
 Surface and Volume Properties
  Accessible surface: 584.886  Positive charged surface: 347.221  Negative charged surface: 237.665  Volume: 308.25
  Hydrophobic surface: 480.595  Hydrophilic surface: 104.291
 
 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.