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PUBCHEM-ZINC05997882

 MMsINC code: MMs03481908
Type: Neutral
Formula: C14H21N3O2
SMILES:   O=C1N2C(C3CC(CN(C3)CC(O)CN)C2)=CC=C1
InChI:   InChI=1/C14H21N3O2/c15-5-12(18)9-16-6-10-4-11(8-16)13-2-1-3-14(19)17(13)7-10/h1-3,10-12,18H,4-9,15H2/t10-,11+,12-/m1/s1

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Potential Energy
Epot(MMFF94)=72.2374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.341 g/mol  logS: -0.60212  SlogP: -0.46  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258439  Sterimol/B1: 2.44131  Sterimol/B2: 3.44939  Sterimol/B3: 4.88034
  Sterimol/B4: 7.56292  Sterimol/L: 12.0937 
 
 Surface and Volume Properties
  Accessible surface: 464.264  Positive charged surface: 360.159  Negative charged surface: 104.105  Volume: 257
  Hydrophobic surface: 337.92  Hydrophilic surface: 126.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03481909
PUBCHEM-ZINC05997882