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CHEMBRIDGE-ZINC02493806

 MMsINC code: MMs00711023
Type: Ionized
Formula: C11H17N2O+
SMILES:   O(CCC)c1ccc(cc1)CC(=[NH2+])N
InChI:   InChI=1/C11H16N2O/c1-2-7-14-10-5-3-9(4-6-10)8-11(12)13/h3-6H,2,7-8H2,1H3,(H3,12,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.27 g/mol  logS: -2.4542  SlogP: 0.13417  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0573635  Sterimol/B1: 2.36016  Sterimol/B2: 3.34723  Sterimol/B3: 3.53606
  Sterimol/B4: 5.02401  Sterimol/L: 15.0169 
 
 Surface and Volume Properties
  Accessible surface: 449.124  Positive charged surface: 341.062  Negative charged surface: 108.062  Volume: 210.5
  Hydrophobic surface: 301.592  Hydrophilic surface: 147.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs00711022
CHEMBRIDGE-ZINC02493806