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OAKWOOD-ZINC04298663

 MMsINC code: MMs02552333
Type: Neutral
Formula: C10H21N3O
SMILES:   O=C(NCCN(C)C)C1CCNCC1
InChI:   InChI=1/C10H21N3O/c1-13(2)8-7-12-10(14)9-3-5-11-6-4-9/h9,11H,3-8H2,1-2H3,(H,12,14)

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Potential Energy
Epot(MMFF94)=19.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.298 g/mol  logS: 0.2632  SlogP: -0.3362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668028  Sterimol/B1: 2.15514  Sterimol/B2: 3.0329  Sterimol/B3: 4.31842
  Sterimol/B4: 4.50599  Sterimol/L: 14.4509 
 
 Surface and Volume Properties
  Accessible surface: 445.88  Positive charged surface: 400.601  Negative charged surface: 45.2793  Volume: 215.5
  Hydrophobic surface: 376.673  Hydrophilic surface: 69.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02552334
OAKWOOD-ZINC04298663