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NANOSIN-ZINC04756450

 MMsINC code: MMs02212420
Type: Neutral
Formula: C11H23N3O2
SMILES:   O=C(NCCCCCCCN(C)C)\C=N/O
InChI:   InChI=1/C11H23N3O2/c1-14(2)9-7-5-3-4-6-8-12-11(15)10-13-16/h10,16H,3-9H2,1-2H3,(H,12,15)/b13-10-

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Potential Energy
Epot(MMFF94)=47.3476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.324 g/mol  logS: -0.83107  SlogP: 1.0747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209156  Sterimol/B1: 2.11702  Sterimol/B2: 2.49267  Sterimol/B3: 3.43908
  Sterimol/B4: 4.25035  Sterimol/L: 19.4451 
 
 Surface and Volume Properties
  Accessible surface: 523.918  Positive charged surface: 444.885  Negative charged surface: 79.0329  Volume: 246.375
  Hydrophobic surface: 367.926  Hydrophilic surface: 155.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02212421
NANOSIN-ZINC04756450