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OAKWOOD-ZINC04269124

 MMsINC code: MMs02550699
Type: Ionized
Formula: C12H22N3O2+
SMILES:   O=C(N1CC[NH+](CC1)C)C1CCN(CC1)C=O
InChI:   InChI=1/C12H21N3O2/c1-13-6-8-15(9-7-13)12(17)11-2-4-14(10-16)5-3-11/h10-11H,2-9H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.327 g/mol  logS: 0.04882  SlogP: -1.7883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952321  Sterimol/B1: 2.76119  Sterimol/B2: 3.10561  Sterimol/B3: 4.46944
  Sterimol/B4: 4.6332  Sterimol/L: 14.9709 
 
 Surface and Volume Properties
  Accessible surface: 468.343  Positive charged surface: 401.681  Negative charged surface: 66.6618  Volume: 246
  Hydrophobic surface: 332.498  Hydrophilic surface: 135.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02550698
OAKWOOD-ZINC04269124