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PUBCHEM-ZINC06357275

 MMsINC code: MMs03683608
Type: Ionized
Formula: C10H21N2O+
SMILES:   O=C(NC(C)(C)C)C1[NH2+]CCCC1
InChI:   InChI=1/C10H20N2O/c1-10(2,3)12-9(13)8-6-4-5-7-11-8/h8,11H,4-7H2,1-3H3,(H,12,13)/p+1/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.291 g/mol  logS: -1.24144  SlogP: 0.017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11108  Sterimol/B1: 2.30736  Sterimol/B2: 2.84111  Sterimol/B3: 4.0404
  Sterimol/B4: 5.15731  Sterimol/L: 12.5582 
 
 Surface and Volume Properties
  Accessible surface: 419.051  Positive charged surface: 338.335  Negative charged surface: 80.7161  Volume: 208.5
  Hydrophobic surface: 309.809  Hydrophilic surface: 109.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs03683607
PUBCHEM-ZINC06357275