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CHEMBRIDGE-ZINC04838382

 MMsINC code: MMs00796778
Type: Ionized
Formula: C11H24N3O2+
SMILES:   O1CC[NH+](CC1)CCNC(=O)N(CC)CC
InChI:   InChI=1/C11H23N3O2/c1-3-14(4-2)11(15)12-5-6-13-7-9-16-10-8-13/h3-10H2,1-2H3,(H,12,15)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.332 g/mol  logS: -0.31774  SlogP: -1.0471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512551  Sterimol/B1: 2.24655  Sterimol/B2: 2.82893  Sterimol/B3: 3.38862
  Sterimol/B4: 6.66824  Sterimol/L: 13.8167 
 
 Surface and Volume Properties
  Accessible surface: 493.699  Positive charged surface: 417.668  Negative charged surface: 76.0308  Volume: 247.375
  Hydrophobic surface: 378.733  Hydrophilic surface: 114.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00796777
CHEMBRIDGE-ZINC04838382