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PUBCHEM-ZINC06046497

 MMsINC code: MMs03512803
Type: Ionized
Formula: C8H17N2O+
SMILES:   O=C(N1CC[NH+](CC1)CC)C
InChI:   InChI=1/C8H16N2O/c1-3-9-4-6-10(7-5-9)8(2)11/h3-7H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.237 g/mol  logS: -0.01403  SlogP: -1.2467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101976  Sterimol/B1: 2.57382  Sterimol/B2: 3.06444  Sterimol/B3: 3.20167
  Sterimol/B4: 4.70305  Sterimol/L: 12.2454 
 
 Surface and Volume Properties
  Accessible surface: 372.041  Positive charged surface: 299.569  Negative charged surface: 72.4713  Volume: 175.375
  Hydrophobic surface: 283.331  Hydrophilic surface: 88.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs03512802
PUBCHEM-ZINC06046497