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OAKWOOD-ZINC04270070

 MMsINC code: MMs02550787
Type: Ionized
Formula: C8H18N3O+
SMILES:   O1CCN(N2CC[NH2+]CC2)CC1
InChI:   InChI=1/C8H17N3O/c1-3-10(4-2-9-1)11-5-7-12-8-6-11/h9H,1-8H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.252 g/mol  logS: 0.79277  SlogP: -1.8874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951691  Sterimol/B1: 2.41478  Sterimol/B2: 2.60242  Sterimol/B3: 3.53484
  Sterimol/B4: 4.76541  Sterimol/L: 11.198 
 
 Surface and Volume Properties
  Accessible surface: 376.859  Positive charged surface: 359.168  Negative charged surface: 17.6901  Volume: 183.5
  Hydrophobic surface: 302.407  Hydrophilic surface: 74.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02550786
OAKWOOD-ZINC04270070