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ENAMINE-ZINC04206141

 MMsINC code: MMs01534004
Type: Ionized
Formula: C9H22N2O+2
SMILES:   O1CC[NH+](CC1C[NH3+])CC(C)C
InChI:   InChI=1/C9H20N2O/c1-8(2)6-11-3-4-12-9(5-10)7-11/h8-9H,3-7,10H2,1-2H3/p+2/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.288 g/mol  logS: -0.15324  SlogP: -1.832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109591  Sterimol/B1: 2.70158  Sterimol/B2: 2.81898  Sterimol/B3: 4.03749
  Sterimol/B4: 4.98939  Sterimol/L: 13.278 
 
 Surface and Volume Properties
  Accessible surface: 411.277  Positive charged surface: 368.659  Negative charged surface: 42.618  Volume: 199.5
  Hydrophobic surface: 276.995  Hydrophilic surface: 134.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs01534003
ENAMINE-ZINC04206141