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MAYBRIDGE-ZINC05177676

 MMsINC code: MMs02175435
Type: Ionized
Formula: C11H18N3O+
SMILES:   O1CCN(CC1)c1nccc(c1)C[NH2+]C
InChI:   InChI=1/C11H17N3O/c1-12-9-10-2-3-13-11(8-10)14-4-6-15-7-5-14/h2-3,8,12H,4-7,9H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.285 g/mol  logS: -0.373  SlogP: -0.1222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615948  Sterimol/B1: 2.98531  Sterimol/B2: 3.15605  Sterimol/B3: 3.56417
  Sterimol/B4: 6.22952  Sterimol/L: 13.7662 
 
 Surface and Volume Properties
  Accessible surface: 446.051  Positive charged surface: 401.064  Negative charged surface: 44.9862  Volume: 218.375
  Hydrophobic surface: 347.186  Hydrophilic surface: 98.865
 
 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:


MMs02175434
MAYBRIDGE-ZINC05177676