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NANOSIN-ZINC04756451

 MMsINC code: MMs02212422
Type: Neutral
Formula: C12H26N3O2+
SMILES:   O=C(NCCCCCCC[N+](C)(C)C)\C=N/O
InChI:   InChI=1/C12H25N3O2/c1-15(2,3)10-8-6-4-5-7-9-13-12(16)11-14-17/h11H,4-10H2,1-3H3,(H-,13,16,17)/p+1

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Potential Energy
Epot(MMFF94)=68.5584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.359 g/mol  logS: -0.70069  SlogP: 1.2193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302713  Sterimol/B1: 2.37492  Sterimol/B2: 2.64367  Sterimol/B3: 3.87127
  Sterimol/B4: 4.77421  Sterimol/L: 19.4908 
 
 Surface and Volume Properties
  Accessible surface: 547.417  Positive charged surface: 467.05  Negative charged surface: 80.3671  Volume: 263.375
  Hydrophobic surface: 334.503  Hydrophilic surface: 212.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.