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KEYORGANICS-ZINC03127606

 MMsINC code: MMs02112884
Type: Ionized
Formula: C14H19N2O+
SMILES:   OC(Cn1c2c(cccc2)cc1)C[NH2+]CC=C
InChI:   InChI=1/C14H18N2O/c1-2-8-15-10-13(17)11-16-9-7-12-5-3-4-6-14(12)16/h2-7,9,13,15,17H,1,8,10-11H2/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.319 g/mol  logS: -1.60503  SlogP: 1.018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613758  Sterimol/B1: 2.17149  Sterimol/B2: 4.16644  Sterimol/B3: 4.29642
  Sterimol/B4: 5.11688  Sterimol/L: 15.5656 
 
 Surface and Volume Properties
  Accessible surface: 495.31  Positive charged surface: 322.961  Negative charged surface: 167.604  Volume: 249.375
  Hydrophobic surface: 374.858  Hydrophilic surface: 120.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02112883
KEYORGANICS-ZINC03127606