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PUBCHEM-ZINC01444873

 MMsINC code: MMs02806288
Type: Ionized
Formula: C10H15N2O+
SMILES:   O(CC)c1ccccc1CC(=[NH2+])N
InChI:   InChI=1/C10H14N2O/c1-2-13-9-6-4-3-5-8(9)7-10(11)12/h3-6H,2,7H2,1H3,(H3,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.243 g/mol  logS: -2.25243  SlogP: -0.25593  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123435  Sterimol/B1: 2.80248  Sterimol/B2: 3.2195  Sterimol/B3: 3.70255
  Sterimol/B4: 6.43997  Sterimol/L: 10.6429 
 
 Surface and Volume Properties
  Accessible surface: 400.11  Positive charged surface: 294.241  Negative charged surface: 105.869  Volume: 189.5
  Hydrophobic surface: 271.399  Hydrophilic surface: 128.711
 
 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:


MMs02806287
PUBCHEM-ZINC01444873